Coumaphos_CONF25_water

Title:	Coumaphos_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385495
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_CONF25_water
Cl	6.019931	0.909276	-0.334069
S	-2.995231	1.393265	1.021491
P	-2.879692	-0.274905	0.081990
O	-1.658154	-1.252277	0.522154
O	2.564780	-0.559640	-1.440329
O	-4.090738	-1.290742	0.217816
O	-2.654475	-0.213565	-1.490132
O	4.485742	-0.355833	-2.469824
C	2.258165	0.101129	0.836796
C	1.768757	-0.438915	-0.349543
C	3.631148	0.559124	0.885888
C	-0.367478	-0.783743	0.615885
C	0.460704	-0.875965	-0.484504
C	1.384353	0.170983	1.928379
C	0.081790	-0.265752	1.826782
C	4.375952	0.412535	-0.232955
C	4.141824	1.160210	2.147410
C	3.859791	-0.178601	-1.456353
C	-4.814026	-1.464072	1.458892
C	-3.204665	0.845745	-2.304570
C	-6.099836	-0.679221	1.435104
C	-4.704975	0.760035	-2.432323
H	0.112654	-1.291795	-1.420971
H	1.727993	0.574847	2.870047
H	-0.583421	-0.213872	2.677138
H	3.537729	2.024855	2.425176
H	5.175934	1.479992	2.071729
H	4.068048	0.440794	2.964244
H	-4.191432	-1.175517	2.307811
H	-5.003438	-2.533302	1.536659
H	-2.723072	0.723912	-3.272551
H	-2.897199	1.808352	-1.892502
H	-5.912613	0.393184	1.390573
H	-6.724511	-0.962351	0.588053
H	-6.659715	-0.885176	2.347780
H	-5.021831	-0.212015	-2.809148
H	-5.038444	1.518482	-3.140908
H	-5.212484	0.952339	-1.486326

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	1.720361
S2	P3	1.918020
P3	O7	1.589356
P3	O4	1.625163
P3	O6	1.586507
O4	C12	1.376283
O5	C18	1.350000
O5	C10	1.355744
O6	C19	1.446879
O7	C20	1.445045
O8	C18	1.204304
C9	C14	1.399993
C9	C10	1.392325
C9	C11	1.448189
C10	C13	1.385724
C11	C17	1.487794
C11	C16	1.352047
C12	C13	1.380307
C12	C15	1.391556
C13	H23	1.082139
C14	H24	1.080710
C14	C15	1.377581
C15	H25	1.080880
C16	C18	1.453467
C17	H26	1.090732
C17	H28	1.090972
C17	H27	1.085068
C19	C21	1.506607
C19	H29	1.091582
C19	H30	1.088659
C20	H32	1.091305
C20	C22	1.508177
C20	H31	1.088008
C21	H35	1.090348
C21	H34	1.089898
C21	H33	1.089536
C22	H37	1.090200
C22	H36	1.089622
C22	H38	1.090622

Solvation input


CPCM Dielectric	-0.03538003Eh
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	-2119.24475750	Eh
Nuclear Repulsion	2301.64889677	Eh
Electronic Energy	-4420.89365428	Eh
One Electron Energy	-7490.87277956	Eh
Two Electron Energy	3069.97912528	Eh
Potential Energy	-4232.51358537	Eh
Kinetic Energy	2113.26882787	Eh
Virial Ratio	2.00282781
Dispersion correction	-0.018618567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.74996	36.33659	-2.41338
y	1.26221	-1.09441	0.16780
z	6.89769	-4.42697	2.47073
μ [Debye]			8.78927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2447575	Eh
Final Single Point Energy	-2119.26337607
CPCM Dielectric	-0.03538003	Eh
Nuclear Repulsion	2301.64889677	Eh
Dispersion correction	-0.018618567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License