Coumaphos_CONF91_water

Title:	Coumaphos_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385463
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_CONF91_water
Cl	6.001606	-0.562109	0.314542
S	-3.067366	1.084859	1.983847
P	-2.951307	0.383465	0.206886
O	-1.790597	0.996713	-0.752204
O	2.389162	-1.132906	-1.079147
O	-2.620801	-1.170501	0.073148
O	-4.236218	0.692883	-0.664994
O	4.274184	-2.211184	-1.359528
C	2.232132	0.836170	0.270014
C	1.652874	-0.120298	-0.560345
C	3.641018	0.729330	0.586900
C	-0.464344	0.930536	-0.396936
C	0.309375	-0.097128	-0.896531
C	1.410321	1.860979	0.752769
C	0.072755	1.914796	0.427264
C	4.324228	-0.300047	0.037972
C	4.252104	1.740313	1.492160
C	3.709417	-1.283602	-0.839054
C	-3.099860	-2.145882	1.023378
C	-4.404475	0.238349	-2.032232
C	-4.590810	-2.359447	0.933658
C	-5.869200	-0.019191	-2.267269
H	-0.109705	-0.855775	-1.544947
H	1.823035	2.627861	1.393017
H	-0.550849	2.716684	0.796871
H	4.141770	2.741518	1.073327
H	5.308097	1.562257	1.668071
H	3.742607	1.737301	2.456907
H	-2.805198	-1.838403	2.028281
H	-2.559375	-3.057844	0.778404
H	-3.823015	-0.667104	-2.210812
H	-4.029214	1.019509	-2.693530
H	-4.868467	-3.176793	1.599365
H	-5.152937	-1.479160	1.247052
H	-4.898186	-2.632160	-0.075990
H	-6.467390	0.876698	-2.100583
H	-6.243620	-0.816265	-1.624583
H	-6.012507	-0.328027	-3.302770

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	1.720106
S2	P3	1.913900
P3	O4	1.625784
P3	O7	1.583323
P3	O6	1.594343
O4	C12	1.374606
O5	C18	1.350343
O5	C10	1.355231
O6	C19	1.443538
O7	C20	1.450604
O8	C18	1.204269
C9	C14	1.399521
C9	C11	1.448030
C9	C10	1.392791
C10	C13	1.385116
C11	C16	1.351930
C11	C17	1.488290
C12	C15	1.391599
C12	C13	1.379974
C13	H23	1.082412
C14	H24	1.080906
C14	C15	1.377655
C15	H25	1.080979
C16	C18	1.454148
C17	H27	1.085251
C17	H28	1.091024
C17	H26	1.090874
C19	C21	1.508838
C19	H29	1.091421
C19	H30	1.088031
C20	H31	1.090794
C20	C22	1.505652
C20	H32	1.090113
C21	H34	1.090462
C21	H33	1.090098
C21	H35	1.090065
C22	H36	1.090061
C22	H38	1.090036
C22	H37	1.090212

Solvation input


CPCM Dielectric	-0.03755165Eh
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	-2119.24560106	Eh
Nuclear Repulsion	2301.61916391	Eh
Electronic Energy	-4420.86476497	Eh
One Electron Energy	-7490.48047104	Eh
Two Electron Energy	3069.61570607	Eh
Potential Energy	-4232.50535008	Eh
Kinetic Energy	2113.25974902	Eh
Virial Ratio	2.00283252
Dispersion correction	-0.018836775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.73602	33.94367	-1.79235
y	-1.24249	2.19628	0.95378
z	-1.28870	1.34169	0.05299
μ [Debye]			5.16244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24560106	Eh
Final Single Point Energy	-2119.26443784
CPCM Dielectric	-0.03755165	Eh
Nuclear Repulsion	2301.61916391	Eh
Dispersion correction	-0.018836775	Eh

Report data

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