Coumaphos_CONF20_water

Title:	Coumaphos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385498
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_CONF20_water
Cl	5.763233	0.960176	-0.355109
S	-3.378523	1.362284	0.887930
P	-3.116292	-0.307164	-0.020453
O	-1.898877	-1.232792	0.538492
O	2.331648	-0.591525	-1.419881
O	-4.289022	-1.375797	0.033161
O	-2.794535	-0.258664	-1.575382
O	4.250256	-0.389459	-2.453260
C	1.996212	0.180988	0.817873
C	1.525303	-0.426883	-0.342630
C	3.365683	0.649668	0.858576
C	-0.616810	-0.744261	0.618528
C	0.226114	-0.891447	-0.464654
C	1.108843	0.303901	1.893750
C	-0.188738	-0.149343	1.801534
C	4.120938	0.459305	-0.246613
C	3.861547	1.305794	2.098451
C	3.619057	-0.187576	-1.447531
C	-5.186379	-1.495260	1.159585
C	-2.881582	0.939738	-2.380114
C	-4.528499	-2.120247	2.363895
C	-1.562714	1.667679	-2.420579
H	-0.104837	-1.366868	-1.378565
H	1.437707	0.762621	2.815354
H	-0.865667	-0.055320	2.639175
H	3.252592	2.179910	2.332604
H	4.895708	1.624972	2.020417
H	3.780118	0.621705	2.944494
H	-6.001326	-2.116459	0.793718
H	-5.593545	-0.511231	1.398429
H	-3.676689	1.584142	-2.003420
H	-3.172076	0.594055	-3.370431
H	-4.088991	-3.088639	2.126033
H	-3.757650	-1.479377	2.792829
H	-5.286749	-2.276805	3.131457
H	-1.271297	2.028495	-1.434180
H	-1.657792	2.532729	-3.077867
H	-0.765673	1.036213	-2.813218

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	1.720400
S2	P3	1.918588
P3	O7	1.588611
P3	O6	1.587497
P3	O4	1.628283
O4	C12	1.374323
O5	C18	1.349578
O5	C10	1.355643
O6	C19	1.445113
O7	C20	1.446146
O8	C18	1.204433
C9	C14	1.400015
C9	C10	1.392131
C9	C11	1.448022
C10	C13	1.385136
C11	C17	1.487842
C11	C16	1.352069
C12	C13	1.380387
C12	C15	1.391645
C13	H23	1.082029
C14	H24	1.080708
C14	C15	1.377552
C15	H25	1.081072
C16	C18	1.453459
C17	H26	1.090749
C17	H28	1.091053
C17	H27	1.085105
C19	H30	1.091395
C19	H29	1.088065
C19	C21	1.507905
C20	H31	1.090573
C20	H32	1.088398
C20	C22	1.506967
C21	H33	1.089738
C21	H35	1.090232
C21	H34	1.090370
C22	H38	1.090041
C22	H37	1.090586
C22	H36	1.089998

Solvation input


CPCM Dielectric	-0.03508958Eh
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	-2119.24422767	Eh
Nuclear Repulsion	2335.63888418	Eh
Electronic Energy	-4454.88311185	Eh
One Electron Energy	-7558.64972744	Eh
Two Electron Energy	3103.76661559	Eh
Potential Energy	-4232.51049438	Eh
Kinetic Energy	2113.26626671	Eh
Virial Ratio	2.00282878
Dispersion correction	-0.019678795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.22272	24.29861	-1.92411
y	0.73892	-0.34665	0.39228
z	8.83419	-6.41543	2.41876
μ [Debye]			7.91903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24422767	Eh
Final Single Point Energy	-2119.26390647
CPCM Dielectric	-0.03508958	Eh
Nuclear Repulsion	2335.63888418	Eh
Dispersion correction	-0.019678795	Eh

Report data

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