Coumaphos_CONF67_octanol

Title:	Coumaphos_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385540
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_CONF67_octanol
Cl	5.821274	-0.842664	-0.364134
S	-2.980996	-1.114883	1.617752
P	-2.972052	0.368117	0.398639
O	-1.797457	1.473768	0.593802
O	2.362382	-0.563825	1.441469
O	-2.854486	0.009533	-1.149193
O	-4.169878	1.405260	0.498631
O	4.231725	-1.571631	1.969224
C	2.103873	0.678159	-0.581832
C	1.597579	0.188216	0.619380
C	3.473486	0.371670	-0.941018
C	-0.509899	1.194912	0.213621
C	0.299092	0.436541	1.035649
C	1.252307	1.452977	-1.378395
C	-0.045732	1.707273	-0.994298
C	4.186473	-0.389038	-0.081058
C	4.014780	0.902616	-2.221678
C	3.642010	-0.894703	1.171201
C	-2.697302	-1.327149	-1.671573
C	-5.513379	0.992345	0.823956
C	-1.249627	-1.740474	-1.741435
C	-6.145949	0.141415	-0.249779
H	-0.059611	0.049290	1.980264
H	1.606780	1.855589	-2.316850
H	-0.697466	2.303489	-1.618761
H	3.947605	1.991450	-2.240389
H	3.430424	0.528733	-3.064136
H	5.052007	0.628017	-2.384500
H	-3.143920	-1.293419	-2.664264
H	-3.275097	-2.028372	-1.067532
H	-6.060766	1.924791	0.950777
H	-5.505967	0.473295	1.784524
H	-0.793529	-1.794403	-0.752558
H	-1.190723	-2.735446	-2.185516
H	-0.663189	-1.063508	-2.362841
H	-6.131056	0.636576	-1.220805
H	-7.188306	-0.039043	0.016381
H	-5.664854	-0.833246	-0.344803

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	1.720024
S2	P3	1.919793
P3	O6	1.593169
P3	O7	1.587593
P3	O4	1.624877
O4	C12	1.371169
O5	C18	1.349064
O5	C10	1.351414
O6	C19	1.443713
O7	C20	1.442682
O8	C18	1.201181
C9	C14	1.400007
C9	C11	1.448720
C9	C10	1.392583
C10	C13	1.386006
C11	C16	1.351502
C11	C17	1.488285
C12	C15	1.391773
C12	C13	1.380334
C13	H23	1.082095
C14	C15	1.377353
C14	H24	1.080946
C15	H25	1.081751
C16	C18	1.456121
C17	H27	1.091328
C17	H28	1.085244
C17	H26	1.091065
C19	H30	1.091067
C19	C21	1.507143
C19	H29	1.089055
C20	H32	1.091860
C20	H31	1.088656
C20	C22	1.509017
C21	H35	1.090109
C21	H34	1.091168
C21	H33	1.090326
C22	H36	1.090091
C22	H37	1.090832
C22	H38	1.091076

Solvation input


CPCM Dielectric	-0.03067151Eh
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	-2119.25320542	Eh
Nuclear Repulsion	2343.68895835	Eh
Electronic Energy	-4462.94216377	Eh
One Electron Energy	-7574.60651845	Eh
Two Electron Energy	3111.66435468	Eh
Potential Energy	-4232.53168487	Eh
Kinetic Energy	2113.27847945	Eh
Virial Ratio	2.00282723
Dispersion correction	-0.020467543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14982	28.05890	-2.09092
y	1.30387	0.13117	1.43504
z	-16.81497	13.30820	-3.50677
μ [Debye]			11.00006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25320542	Eh
Final Single Point Energy	-2119.27367297
CPCM Dielectric	-0.03067151	Eh
Nuclear Repulsion	2343.68895835	Eh
Dispersion correction	-0.020467543	Eh

Report data

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