/3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-orcasp 3h_ptbu3_6cn10_ts_c3

JOB |

Atomic coordinates [Å]

64
/3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-orcasp 3h_ptbu3_6cn10_ts_c3_c4
Pd	-0.589510	0.361630	-0.093920
O	-0.085420	0.682370	-2.010490
H	-0.023700	1.660110	-1.955240
O	-1.463450	2.304120	-0.049320
H	-2.289630	2.189830	-0.564400
H	-1.651670	1.595320	1.057610
C	-1.595610	0.665700	1.982220
C	-2.751840	-0.098420	2.179070
C	-0.769620	0.953050	3.117150
C	-1.072310	0.457970	4.374650
C	-2.232610	-0.351150	4.576310
C	-3.100080	-0.626560	3.454620
C	-4.257210	-1.436450	3.656880
C	-4.556210	-1.961250	4.900330
C	-3.696380	-1.690790	6.013790
C	-2.557570	-0.896660	5.846670
H	0.120040	1.587600	2.978740
H	-0.425040	0.676740	5.238640
H	-3.419040	-0.314120	1.327220
H	-1.902650	-0.692490	6.706510
H	-4.913970	-1.642910	2.797720
H	-5.447210	-2.586580	5.051610
P	0.577080	-1.644930	-0.188160
C	2.292250	-1.307730	-1.062390
C	2.774620	0.081910	-0.589650
H	2.063090	0.856000	-0.933810
H	3.765350	0.284450	-1.049880
H	2.889950	0.165310	0.505590
C	2.123910	-1.211710	-2.593450
H	3.097910	-0.879490	-3.012380
H	1.354120	-0.456740	-2.843170
H	1.886670	-2.182650	-3.065800
C	3.373350	-2.364930	-0.774410
H	4.272960	-2.095870	-1.367720
H	3.688790	-2.401380	0.284280
H	3.070300	-3.381660	-1.089220
C	0.960060	-2.441360	1.551190
C	1.926510	-1.485110	2.279770
H	1.523950	-0.453690	2.311710
H	2.935020	-1.456040	1.830170
H	2.040980	-1.831230	3.328560
C	-0.317720	-2.514260	2.407560
H	-0.883850	-1.573930	2.380430
H	-0.021560	-2.700530	3.460850
H	-0.992370	-3.333730	2.110390
C	1.552010	-3.862730	1.505720
H	2.473830	-3.952070	0.908650
H	0.817300	-4.599420	1.129160
H	1.798320	-4.163540	2.546640
C	-0.440420	-2.911960	-1.233520
C	-1.051390	-2.172610	-2.441290
H	-1.707380	-1.342780	-2.115530
H	-0.299550	-1.737330	-3.118470
H	-1.660220	-2.902220	-3.016970
C	-1.622170	-3.415010	-0.381950
H	-2.162550	-2.579550	0.107030
H	-1.314460	-4.142680	0.391150
H	-2.339170	-3.933380	-1.052850
C	0.376260	-4.121280	-1.724280
H	1.178030	-3.833890	-2.428500
H	0.830520	-4.699280	-0.899600
H	-0.305850	-4.806890	-2.271310
C	-4.007970	-2.240570	7.301030
N	-4.267960	-2.696090	8.351810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	C7	2.327027
Pd1	O4	2.130499
Pd1	P23	2.322950
Pd1	O2	2.007541
O2	H3	0.981243
O4	H6	1.327825
O4	H5	0.980277
H6	C7	1.312341
C7	C8	1.399820
C7	C9	1.432793
C8	C12	1.423809
C8	H19	1.103327
C9	C10	1.384930
C9	H17	1.101502
C10	H18	1.101498
C10	C11	1.428859
C11	C12	1.444487
C11	C16	1.420209
C12	C13	1.426808
C13	C14	1.382383
C13	H21	1.100961
C14	H22	1.099001
C14	C15	1.432567
C15	C63	1.433992
C15	C16	1.398378
C16	H20	1.099968
P23	C24	1.954428
P23	C37	1.950977
P23	C50	1.932213
C24	C29	1.543277
C24	C25	1.545077
C24	C33	1.539280
C25	H26	1.106317
C25	H28	1.104449
C25	H27	1.111027
C29	H30	1.111102
C29	H31	1.106759
C29	H32	1.105496
C33	H35	1.105285
C33	H34	1.110724
C33	H36	1.106655
C37	C46	1.540378
C37	C38	1.542488
C37	C42	1.539937
C38	H40	1.104571
C38	H39	1.107656
C38	H41	1.110344
C42	H43	1.097934
C42	H45	1.102268
C42	H44	1.109877
C46	H47	1.101919
C46	H49	1.111157
C46	H48	1.106485
C50	C51	1.542281
C50	C55	1.541027
C50	C59	1.539567
C51	H54	1.111041
C51	H52	1.106824
C51	H53	1.101501
C55	H57	1.105384
C55	H58	1.110362
C55	H56	1.108650
C59	H62	1.111115
C59	H60	1.105149
C59	H61	1.104777
C63	N64	1.174407

Solvation input


CPCM Dielectric	-0.01702607Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1568.37473760	Eh
Nuclear Repulsion	3327.18926354	Eh
Electronic Energy	-4895.56400114	Eh
One Electron Energy	-8814.85187912	Eh
Two Electron Energy	3919.28787798	Eh
Potential Energy	-3052.15745025	Eh
Kinetic Energy	1483.78271265	Eh
Virial Ratio	2.05701106
MP2 Energy	-1570.84598582	Eh
Dispersion correction	-0.057903022	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.81362	-21.67983	1.13379
y	-113.10439	111.58999	-1.51440
z	62.78929	-63.71296	-0.92367
μ [Debye]			5.35111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1568.3747376	Eh
CPCM Dielectric	-0.01702607	Eh
Nuclear Repulsion	3327.18926354	Eh
MP2 Energy	-1570.84598582	Eh
Dispersion correction	-0.057903022	Eh

Report data

This HTML file

Title:	/3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-orcasp 3h_ptbu3_6cn10_ts_c3_c4
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5658
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C23H36NO2PPd
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results