Coumaphos_CONF16_octanol

Title:	Coumaphos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385569
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF16_octanol
Cl	6.037620	0.804317	-0.671577
S	-4.392480	-1.008200	1.754412
P	-3.162617	-0.565029	0.357048
O	-1.639956	-0.863732	0.821080
O	2.920175	-0.248608	1.447512
O	-3.235750	-1.399016	-0.993336
O	-3.159781	0.935124	-0.175226
O	5.043071	-0.039817	1.935798
C	2.063957	0.189087	-0.738899
C	1.878436	-0.190441	0.588567
C	3.396824	0.522711	-1.194245
C	-0.459433	-0.486583	0.251351
C	0.635528	-0.522444	1.096737
C	0.932752	0.220062	-1.559631
C	-0.318255	-0.113238	-1.085580
C	4.399074	0.443389	-0.290239
C	3.589351	0.928385	-2.613677
C	4.189865	0.044609	1.094322
C	-4.484969	-1.835740	-1.569307
C	-3.446426	2.072271	0.665162
C	-5.300528	-0.702206	-2.140863
C	-2.344915	2.364088	1.653830
H	0.526444	-0.811924	2.134368
H	1.027313	0.506165	-2.597865
H	-1.155454	-0.090132	-1.767281
H	4.625044	1.150682	-2.850625
H	2.994442	1.815039	-2.838900
H	3.253694	0.135755	-3.284550
H	-5.050524	-2.387505	-0.815721
H	-4.194179	-2.537315	-2.349128
H	-4.399516	1.910193	1.172546
H	-3.573462	2.900498	-0.030050
H	-6.161482	-1.122040	-2.662554
H	-5.683419	-0.034320	-1.368302
H	-4.729294	-0.115786	-2.860625
H	-1.382532	2.498192	1.159428
H	-2.247687	1.582883	2.408833
H	-2.581775	3.291876	2.176482

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720616
S2	P3	1.913528
P3	O6	1.588842
P3	O4	1.619582
P3	O7	1.591786
O4	C12	1.363989
O5	C18	1.350123
O5	C10	1.351440
O6	C19	1.443267
O7	C20	1.442748
O8	C18	1.201320
C9	C14	1.397922
C9	C11	1.447473
C9	C10	1.393063
C10	C13	1.383215
C11	C16	1.352044
C11	C17	1.488766
C12	C15	1.395243
C12	C13	1.383800
C13	H23	1.082763
C14	H24	1.081077
C14	C15	1.378707
C15	H25	1.079885
C16	C18	1.455954
C17	H26	1.085459
C17	H27	1.091237
C17	H28	1.091329
C19	H30	1.088525
C19	C21	1.508878
C19	H29	1.091874
C20	H32	1.088769
C20	C22	1.508625
C20	H31	1.091828
C21	H35	1.090071
C21	H33	1.090717
C21	H34	1.090655
C22	H36	1.090229
C22	H37	1.090763
C22	H38	1.090898

Solvation input


CPCM Dielectric	-0.03064978Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25391509	Eh
Nuclear Repulsion	2304.48571881	Eh
Electronic Energy	-4423.73963390	Eh
One Electron Energy	-7495.85186330	Eh
Two Electron Energy	3072.11222939	Eh
Potential Energy	-4232.51501934	Eh
Kinetic Energy	2113.26110425	Eh
Virial Ratio	2.00283581
Dispersion correction	-0.019261027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17786	29.81204	-2.36582
y	7.69721	-6.37857	1.31864
z	-13.17045	9.65673	-3.51372
μ [Debye]			11.27657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25391509	Eh
Final Single Point Energy	-2119.27317612
CPCM Dielectric	-0.03064978	Eh
Nuclear Repulsion	2304.48571881	Eh
Dispersion correction	-0.019261027	Eh

Report data

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