Coumaphos_CONF105_water

Title:	Coumaphos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385523
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_CONF105_water
Cl	5.955911	0.682475	-0.321088
S	-3.055466	1.659809	1.445223
P	-3.086854	0.294045	0.103790
O	-1.895929	-0.817262	0.231860
O	2.362552	-0.139981	-1.630084
O	-4.333336	-0.684903	0.045951
O	-2.971055	0.873257	-1.367190
O	4.295577	0.064826	-2.637278
C	2.119571	0.107784	0.736894
C	1.582398	-0.149667	-0.521246
C	3.534964	0.389929	0.849544
C	-0.579542	-0.470290	0.396381
C	0.240059	-0.429506	-0.712891
C	1.251384	0.065153	1.834564
C	-0.086716	-0.220847	1.674720
C	4.263855	0.376479	-0.289539
C	4.103953	0.671713	2.194868
C	3.690281	0.099181	-1.596093
C	-5.093501	-1.057918	1.217857
C	-3.543810	0.296011	-2.565372
C	-4.331665	-1.978116	2.137886
C	-2.860075	-0.970892	-3.012342
H	-0.141939	-0.634065	-1.704017
H	1.629233	0.255645	2.829079
H	-0.745088	-0.264738	2.530744
H	5.169103	0.876701	2.166518
H	3.938569	-0.177405	2.859214
H	3.604634	1.531850	2.642879
H	-5.979763	-1.548971	0.821672
H	-5.411505	-0.153254	1.738412
H	-3.429171	1.076357	-3.315077
H	-4.611596	0.138242	-2.412475
H	-5.005240	-2.315397	2.926046
H	-3.965832	-2.859922	1.612401
H	-3.490066	-1.479200	2.619012
H	-1.793547	-0.817718	-3.171667
H	-3.294363	-1.272880	-3.965831
H	-2.999332	-1.793729	-2.312319

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	1.719791
S2	P3	1.914612
P3	O6	1.586002
P3	O4	1.633924
P3	O7	1.585143
O4	C12	1.371252
O5	C18	1.349525
O5	C10	1.355823
O6	C19	1.445806
O7	C20	1.448068
O8	C18	1.204836
C9	C11	1.447630
C9	C10	1.392032
C9	C14	1.400159
C10	C13	1.384526
C11	C16	1.352395
C11	C17	1.487631
C12	C15	1.392570
C12	C13	1.379816
C13	H23	1.081710
C14	C15	1.377628
C14	H24	1.080795
C15	H25	1.080813
C16	C18	1.453604
C17	H26	1.085066
C17	H28	1.090811
C17	H27	1.090738
C19	C21	1.507850
C19	H29	1.087914
C19	H30	1.091110
C20	H31	1.088182
C20	H32	1.090154
C20	C22	1.507421
C21	H34	1.089748
C21	H33	1.090256
C21	H35	1.090270
C22	H36	1.089187
C22	H38	1.089259
C22	H37	1.090387

Solvation input


CPCM Dielectric	-0.03857419Eh
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	-2119.24249011	Eh
Nuclear Repulsion	2319.17968984	Eh
Electronic Energy	-4438.42217995	Eh
One Electron Energy	-7525.76020546	Eh
Two Electron Energy	3087.33802551	Eh
Potential Energy	-4232.50987437	Eh
Kinetic Energy	2113.26738426	Eh
Virial Ratio	2.00282743
Dispersion correction	-0.019439690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.13171	27.71585	-2.41586
y	-11.02696	9.51546	-1.51149
z	6.19478	-4.22294	1.97184
μ [Debye]			8.80840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24249011	Eh
Final Single Point Energy	-2119.2619298
CPCM Dielectric	-0.03857419	Eh
Nuclear Repulsion	2319.17968984	Eh
Dispersion correction	-0.019439690	Eh

Report data

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