Coumaphos_CONF152_water

Title:	Coumaphos_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385505
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_CONF152_water
Cl	5.932582	-0.013690	0.322203
S	-2.423652	1.734084	1.385698
P	-3.051913	0.290597	0.298584
O	-1.995444	-0.254284	-0.822807
O	2.386324	1.417254	-0.504747
O	-3.449577	-0.991512	1.140392
O	-4.316989	0.537354	-0.627170
O	4.368082	2.340912	-0.384917
C	2.029303	-0.904983	-0.051978
C	1.549804	0.356029	-0.398582
C	3.447316	-1.074053	0.185676
C	-0.670757	-0.458501	-0.538843
C	0.209887	0.598920	-0.646394
C	1.101731	-1.948877	0.044748
C	-0.239331	-1.733877	-0.187726
C	4.231509	0.021269	0.069496
C	3.959381	-2.425617	0.539983
C	3.714756	1.334745	-0.279126
C	-4.059591	-2.171684	0.560423
C	-4.541329	1.776071	-1.336581
C	-3.770241	-3.339293	1.465554
C	-3.584765	1.985148	-2.485547
H	-0.130416	1.588304	-0.922920
H	1.432328	-2.942935	0.310500
H	-0.948323	-2.548022	-0.113188
H	3.731592	-3.135035	-0.256878
H	3.470002	-2.789972	1.444210
H	5.031352	-2.438365	0.708144
H	-3.664456	-2.353934	-0.440290
H	-5.132382	-1.995246	0.477515
H	-4.491457	2.604564	-0.627787
H	-5.565391	1.702340	-1.695984
H	-4.157522	-3.172850	2.470932
H	-4.256526	-4.228073	1.064111
H	-2.700860	-3.540939	1.530021
H	-3.904741	2.865663	-3.043227
H	-3.584677	1.138608	-3.171788
H	-2.563480	2.167886	-2.150948

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	1.720097
S2	P3	1.913161
P3	O7	1.586924
P3	O4	1.634179
P3	O6	1.584481
O4	C12	1.370086
O5	C10	1.355447
O5	C18	1.349979
O6	C19	1.449582
O7	C20	1.444996
O8	C18	1.204325
C9	C11	1.447696
C9	C14	1.399807
C9	C10	1.392912
C10	C13	1.384119
C11	C17	1.488109
C11	C16	1.352105
C12	C13	1.380304
C12	C15	1.391401
C13	H23	1.082198
C14	C15	1.377939
C14	H24	1.080773
C15	H25	1.082154
C16	C18	1.453888
C17	H28	1.085155
C17	H27	1.090813
C17	H26	1.090940
C19	H29	1.091226
C19	H30	1.090360
C19	C21	1.505422
C20	H32	1.087800
C20	H31	1.091456
C20	C22	1.509586
C21	H34	1.089752
C21	H33	1.090172
C21	H35	1.090134
C22	H37	1.089751
C22	H36	1.090274
C22	H38	1.090125

Solvation input


CPCM Dielectric	-0.04153908Eh
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	-2119.24545725	Eh
Nuclear Repulsion	2315.32693179	Eh
Electronic Energy	-4434.57238904	Eh
One Electron Energy	-7517.95972453	Eh
Two Electron Energy	3083.38733549	Eh
Potential Energy	-4232.50880845	Eh
Kinetic Energy	2113.26335120	Eh
Virial Ratio	2.00283074
Dispersion correction	-0.019180631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05123	28.42989	-2.62134
y	-16.26092	12.19607	-4.06484
z	-5.06825	3.89886	-1.16940
μ [Debye]			12.64832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24545725	Eh
Final Single Point Energy	-2119.26463788
CPCM Dielectric	-0.04153908	Eh
Nuclear Repulsion	2315.32693179	Eh
Dispersion correction	-0.019180631	Eh

Report data

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