Coumaphos_CONF80_water

Title:	Coumaphos_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385465
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_CONF80_water
Cl	6.187815	0.600171	-0.737781
S	-4.271524	-1.076651	1.792522
P	-3.057055	-0.473238	0.441861
O	-1.528004	-0.665485	0.948715
O	3.093249	-0.494932	1.394774
O	-3.024986	-1.248513	-0.942522
O	-3.168581	1.044747	-0.018901
O	5.246645	-0.509077	1.790265
C	2.179832	0.283951	-0.673902
C	2.019952	-0.248487	0.603589
C	3.513728	0.572933	-1.153297
C	-0.346251	-0.321045	0.354462
C	0.778120	-0.553109	1.128525
C	1.021355	0.507649	-1.423058
C	-0.232069	0.213874	-0.928610
C	4.544810	0.307312	-0.318923
C	3.676695	1.137654	-2.520386
C	4.365121	-0.251364	1.010832
C	-4.213958	-1.780041	-1.569520
C	-3.576341	2.107255	0.875098
C	-5.113850	-0.705133	-2.125858
C	-5.034344	2.433495	0.677918
H	0.688881	-0.967621	2.124291
H	1.094384	0.919594	-2.419485
H	-1.089947	0.403740	-1.555174
H	4.714556	1.316327	-2.780946
H	3.136596	2.081431	-2.604766
H	3.252417	0.457475	-3.260130
H	-4.743385	-2.406704	-0.849812
H	-3.837439	-2.421529	-2.363336
H	-2.942027	2.955175	0.623241
H	-3.370870	1.832029	1.910743
H	-5.922300	-1.184138	-2.678657
H	-5.568596	-0.097848	-1.343087
H	-4.580728	-0.050641	-2.814759
H	-5.671749	1.594328	0.954930
H	-5.245162	2.711237	-0.354633
H	-5.298446	3.279668	1.312642

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	1.720661
S2	P3	1.913982
P3	O6	1.587009
P3	O4	1.622300
P3	O7	1.590289
O4	C12	1.366863
O5	C18	1.350702
O5	C10	1.355978
O6	C19	1.445442
O7	C20	1.447213
O8	C18	1.204581
C9	C10	1.393210
C9	C11	1.446585
C9	C14	1.397621
C10	C13	1.382208
C11	C16	1.352725
C11	C17	1.488086
C12	C15	1.394794
C12	C13	1.384643
C13	H23	1.082282
C14	H24	1.080694
C14	C15	1.379077
C15	H25	1.079160
C16	C18	1.453498
C17	H26	1.084883
C17	H27	1.090661
C17	H28	1.090815
C19	H30	1.087850
C19	C21	1.508226
C19	H29	1.091320
C20	C22	1.507012
C20	H32	1.091113
C20	H31	1.088464
C21	H34	1.090101
C21	H33	1.090240
C21	H35	1.089570
C22	H38	1.090245
C22	H36	1.089597
C22	H37	1.089838

Solvation input


CPCM Dielectric	-0.03754806Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24297666	Eh
Nuclear Repulsion	2281.55396398	Eh
Electronic Energy	-4400.79694064	Eh
One Electron Energy	-7450.02539600	Eh
Two Electron Energy	3049.22845536	Eh
Potential Energy	-4232.49008969	Eh
Kinetic Energy	2113.24711303	Eh
Virial Ratio	2.00283728
Dispersion correction	-0.018570004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.81406	36.01230	-2.80176
y	9.50005	-7.64770	1.85235
z	-14.74994	11.16440	-3.58554
μ [Debye]			12.48775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24297666	Eh
Final Single Point Energy	-2119.26154666
CPCM Dielectric	-0.03754806	Eh
Nuclear Repulsion	2281.55396398	Eh
Dispersion correction	-0.018570004	Eh

Report data

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