Coumaphos_CONF53_water

Title:	Coumaphos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385478
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_CONF53_water
Cl	6.199833	-0.000269	0.525614
S	-3.169248	1.817381	0.609950
P	-3.091102	0.106447	-0.251747
O	-1.661631	-0.300961	-0.904889
O	2.932939	-0.265745	-1.614826
O	-3.355199	-1.185265	0.630691
O	-4.023830	-0.129832	-1.512095
O	5.057613	-0.285129	-2.143425
C	2.181865	-0.067840	0.646692
C	1.920915	-0.197579	-0.715391
C	3.554775	0.003389	1.096001
C	-0.424932	-0.206959	-0.336768
C	0.636389	-0.259015	-1.222501
C	1.082740	-0.018204	1.509239
C	-0.209841	-0.092551	1.036668
C	4.521582	-0.071734	0.152967
C	3.824142	0.159794	2.551147
C	4.236319	-0.212275	-1.264893
C	-4.388945	-1.252126	1.639506
C	-4.484035	0.939161	-2.371564
C	-3.798321	-1.814565	2.904864
C	-5.870717	1.375874	-1.976445
H	0.467499	-0.352098	-2.287789
H	1.237030	0.074552	2.575047
H	-1.027196	-0.066195	1.743114
H	4.883870	0.197573	2.781788
H	3.385008	-0.668556	3.108493
H	3.362958	1.076491	2.921716
H	-5.180821	-1.889527	1.247465
H	-4.809792	-0.260632	1.816388
H	-4.470045	0.525011	-3.378252
H	-3.783756	1.775332	-2.345526
H	-4.583899	-1.907398	3.654745
H	-3.371434	-2.804571	2.743999
H	-3.025168	-1.159737	3.307773
H	-5.882825	1.820555	-0.981741
H	-6.572912	0.542271	-1.996186
H	-6.223707	2.126131	-2.684545

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	1.720610
S2	P3	1.917270
P3	O7	1.585650
P3	O6	1.586494
P3	O4	1.623565
O4	C12	1.364193
O5	C18	1.350597
O5	C10	1.355663
O6	C19	1.445963
O7	C20	1.446797
O8	C18	1.204844
C9	C11	1.446317
C9	C14	1.398044
C9	C10	1.392910
C10	C13	1.382368
C11	C16	1.352654
C11	C17	1.488110
C12	C13	1.383342
C12	C15	1.394876
C13	H23	1.082602
C14	H24	1.080905
C14	C15	1.378266
C15	H25	1.080662
C16	C18	1.453084
C17	H28	1.091030
C17	H26	1.085194
C17	H27	1.090705
C19	H30	1.091540
C19	H29	1.089515
C19	C21	1.505425
C20	H31	1.088640
C20	H32	1.090986
C20	C22	1.506560
C21	H34	1.090056
C21	H33	1.089987
C21	H35	1.090367
C22	H37	1.090120
C22	H36	1.089644
C22	H38	1.090364

Solvation input


CPCM Dielectric	-0.03629964Eh
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	-2119.24363090	Eh
Nuclear Repulsion	2275.53512648	Eh
Electronic Energy	-4394.77875738	Eh
One Electron Energy	-7438.33798041	Eh
Two Electron Energy	3043.55922303	Eh
Potential Energy	-4232.50754910	Eh
Kinetic Energy	2113.26391820	Eh
Virial Ratio	2.00282961
Dispersion correction	-0.017892274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.99053	35.63750	-3.35303
y	-1.27788	0.95093	-0.32695
z	10.96661	-8.54820	2.41841
μ [Debye]			10.54108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2436309	Eh
Final Single Point Energy	-2119.26152317
CPCM Dielectric	-0.03629964	Eh
Nuclear Repulsion	2275.53512648	Eh
Dispersion correction	-0.017892274	Eh

Report data

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