Coumaphos_CONF119_water

Title:	Coumaphos_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385520
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_CONF119_water
Cl	5.924882	-0.253066	-0.687557
S	-4.632062	-0.075852	1.532926
P	-3.003191	0.148102	0.552696
O	-1.753001	0.374222	1.561055
O	2.380910	-1.543002	0.356658
O	-2.551372	-1.036456	-0.412496
O	-2.867668	1.404573	-0.410560
O	4.235456	-2.574981	-0.181528
C	2.204492	0.840975	0.379696
C	1.644159	-0.421795	0.552139
C	3.595099	0.944176	-0.011461
C	-0.452560	0.519031	1.127962
C	0.322733	-0.604706	0.926570
C	1.382804	1.952521	0.599275
C	0.063010	1.800977	0.964450
C	4.273850	-0.208561	-0.207068
C	4.193281	2.295519	-0.178777
C	3.674806	-1.520118	-0.027244
C	-2.736925	-2.425300	-0.045957
C	-3.980687	1.892333	-1.195976
C	-3.956606	-2.996747	-0.721392
C	-4.440717	0.915810	-2.249873
H	-0.073371	-1.601217	1.073706
H	1.779964	2.950471	0.479638
H	-0.560932	2.666429	1.139093
H	4.089824	2.869526	0.742593
H	3.668150	2.845716	-0.960785
H	5.246001	2.259348	-0.438955
H	-2.804496	-2.528403	1.038691
H	-1.830862	-2.935338	-0.369200
H	-3.608700	2.807446	-1.651376
H	-4.796811	2.157118	-0.521832
H	-4.036297	-4.055311	-0.472223
H	-4.868394	-2.504365	-0.385653
H	-3.889529	-2.912626	-1.805738
H	-3.623172	0.610042	-2.902262
H	-5.195029	1.405325	-2.866486
H	-4.901141	0.025299	-1.820704

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	1.720104
S2	P3	1.914217
P3	O7	1.589008
P3	O4	1.622003
P3	O6	1.593397
O4	C12	1.378291
O5	C10	1.355773
O5	C18	1.349841
O6	C19	1.448333
O7	C20	1.446928
O8	C18	1.204520
C9	C11	1.448255
C9	C14	1.399614
C9	C10	1.392228
C10	C13	1.385576
C11	C17	1.487261
C11	C16	1.351950
C12	C13	1.380008
C12	C15	1.391379
C13	H23	1.082396
C14	H24	1.080719
C14	C15	1.377743
C15	H25	1.081116
C16	C18	1.453056
C17	H28	1.084998
C17	H27	1.090878
C17	H26	1.090463
C19	H30	1.088841
C19	H29	1.091631
C19	C21	1.506780
C20	H32	1.091164
C20	C22	1.508616
C20	H31	1.087748
C21	H34	1.089274
C21	H35	1.089671
C21	H33	1.090410
C22	H38	1.090498
C22	H36	1.089718
C22	H37	1.090332

Solvation input


CPCM Dielectric	-0.03857413Eh
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	-2119.24433960	Eh
Nuclear Repulsion	2314.93269268	Eh
Electronic Energy	-4434.17703228	Eh
One Electron Energy	-7516.91923550	Eh
Two Electron Energy	3082.74220322	Eh
Potential Energy	-4232.50254320	Eh
Kinetic Energy	2113.25820359	Eh
Virial Ratio	2.00283266
Dispersion correction	-0.019215726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.10237	28.14723	-0.95514
y	4.70633	-2.13608	2.57025
z	-10.33546	9.23597	-1.09950
μ [Debye]			7.50901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2443396	Eh
Final Single Point Energy	-2119.26355533
CPCM Dielectric	-0.03857413	Eh
Nuclear Repulsion	2314.93269268	Eh
Dispersion correction	-0.019215726	Eh

Report data

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