Coumaphos_CONF137_water

Title:	Coumaphos_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385513
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_CONF137_water
Cl	6.004627	0.233873	0.283514
S	-2.422194	2.098670	0.503549
P	-3.012150	0.305816	0.195770
O	-1.917350	-0.675439	-0.516463
O	2.459242	0.861418	-1.249058
O	-3.435435	-0.442455	1.527349
O	-4.245537	0.066317	-0.775571
O	4.443349	1.655124	-1.726167
C	2.106062	-0.733302	0.498939
C	1.623363	0.073748	-0.528837
C	3.523118	-0.715073	0.797559
C	-0.594439	-0.674331	-0.158218
C	0.281858	0.122315	-0.867231
C	1.182500	-1.523920	1.192580
C	-0.158411	-1.498660	0.874631
C	4.306156	0.094326	0.048766
C	4.033960	-1.575952	1.898756
C	3.789380	0.923785	-1.027486
C	-3.970043	-1.791610	1.554807
C	-4.482360	0.865469	-1.956537
C	-5.470405	-1.771114	1.703941
C	-3.479451	0.614789	-3.056138
H	-0.062909	0.756659	-1.673675
H	1.516790	-2.168118	1.993409
H	-0.860986	-2.122744	1.410653
H	3.537287	-1.323662	2.836655
H	5.104621	-1.477979	2.046662
H	3.814717	-2.624155	1.690304
H	-3.499719	-2.267507	2.413567
H	-3.666916	-2.346151	0.665657
H	-4.500291	1.919257	-1.673080
H	-5.484196	0.586504	-2.276089
H	-5.964903	-1.346088	0.831568
H	-5.825797	-2.795170	1.821483
H	-5.775725	-1.210710	2.587450
H	-3.413843	-0.442852	-3.310552
H	-2.483446	0.979262	-2.803562
H	-3.805087	1.151976	-3.947432

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	1.720286
S2	P3	1.912355
P3	O6	1.584987
P3	O7	1.588114
P3	O4	1.633623
O4	C12	1.370560
O5	C18	1.349908
O5	C10	1.355668
O6	C19	1.451475
O7	C20	1.445479
O8	C18	1.204445
C9	C11	1.448293
C9	C14	1.399708
C9	C10	1.393073
C10	C13	1.384379
C11	C17	1.488189
C11	C16	1.352393
C12	C13	1.380305
C12	C15	1.391552
C13	H23	1.082409
C14	C15	1.378322
C14	H24	1.080772
C15	H25	1.081856
C16	C18	1.453746
C17	H28	1.090985
C17	H27	1.085260
C17	H26	1.090866
C19	C21	1.507895
C19	H29	1.088647
C19	H30	1.090866
C20	H31	1.091393
C20	C22	1.509235
C20	H32	1.087939
C21	H35	1.089890
C21	H34	1.090326
C21	H33	1.089133
C22	H37	1.090257
C22	H38	1.090419
C22	H36	1.089787

Solvation input


CPCM Dielectric	-0.04129568Eh
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	-2119.24515413	Eh
Nuclear Repulsion	2311.53297766	Eh
Electronic Energy	-4430.77813179	Eh
One Electron Energy	-7510.42236476	Eh
Two Electron Energy	3079.64423297	Eh
Potential Energy	-4232.49645017	Eh
Kinetic Energy	2113.25129604	Eh
Virial Ratio	2.00283632
Dispersion correction	-0.019271995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.75127	32.13763	-2.61364
y	-14.53454	10.71397	-3.82056
z	1.74288	-0.56480	1.17808
μ [Debye]			12.14109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24515413	Eh
Final Single Point Energy	-2119.26442613
CPCM Dielectric	-0.04129568	Eh
Nuclear Repulsion	2311.53297766	Eh
Dispersion correction	-0.019271995	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License