Coumaphos_CONF157_water

Title:	Coumaphos_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385502
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_CONF157_water
Cl	5.914750	-0.412451	-0.374402
S	-4.755151	0.953654	0.058541
P	-3.075688	0.035237	0.070767
O	-1.913552	1.043390	0.610038
O	2.351580	0.865903	-1.366846
O	-2.925337	-1.275941	0.958623
O	-2.506592	-0.552150	-1.290558
O	4.267682	0.852667	-2.424799
C	2.099854	-0.023916	0.838299
C	1.569804	0.586373	-0.295227
C	3.507878	-0.361463	0.859458
C	-0.591377	0.661399	0.676395
C	0.232952	0.932957	-0.396685
C	1.230472	-0.275821	1.906065
C	-0.104615	0.058631	1.832890
C	4.234778	-0.066901	-0.242202
C	4.071295	-1.007516	2.075664
C	3.667486	0.569933	-1.419300
C	-3.488748	-1.361731	2.288639
C	-3.052196	-0.230446	-2.589446
C	-4.775721	-2.145266	2.261665
C	-2.536839	1.083743	-3.116626
H	-0.143889	1.415028	-1.289265
H	1.603419	-0.742282	2.806786
H	-0.761527	-0.130624	2.670976
H	5.131967	-1.218444	1.986939
H	3.553999	-1.946425	2.278420
H	3.924494	-0.365721	2.945355
H	-3.643158	-0.365085	2.706290
H	-2.733778	-1.859914	2.894656
H	-4.141503	-0.232999	-2.533670
H	-2.746968	-1.056136	-3.229229
H	-4.625962	-3.141706	1.845869
H	-5.145912	-2.260527	3.280542
H	-5.542322	-1.634247	1.680166
H	-2.950592	1.248395	-4.111965
H	-1.450658	1.085621	-3.204028
H	-2.841241	1.921456	-2.488638

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	1.720229
S2	P3	1.914219
P3	O4	1.630259
P3	O6	1.590623
P3	O7	1.588112
O4	C12	1.377849
O5	C18	1.349799
O5	C10	1.355610
O6	C19	1.446974
O7	C20	1.445091
O8	C18	1.204658
C9	C10	1.392224
C9	C14	1.399788
C9	C11	1.448074
C10	C13	1.384770
C11	C16	1.352333
C11	C17	1.487945
C12	C13	1.380131
C12	C15	1.392030
C13	H23	1.082174
C14	H24	1.080728
C14	C15	1.378285
C15	H25	1.081545
C16	C18	1.453595
C17	H26	1.085075
C17	H28	1.090786
C17	H27	1.090988
C19	H29	1.091594
C19	H30	1.088771
C19	C21	1.506969
C20	H31	1.090737
C20	C22	1.506852
C20	H32	1.088233
C21	H33	1.090049
C21	H34	1.090154
C21	H35	1.089476
C22	H37	1.089693
C22	H36	1.090413
C22	H38	1.090318

Solvation input


CPCM Dielectric	-0.03980682Eh
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	-2119.24377960	Eh
Nuclear Repulsion	2318.28123319	Eh
Electronic Energy	-4437.52501280	Eh
One Electron Energy	-7523.52819686	Eh
Two Electron Energy	3086.00318406	Eh
Potential Energy	-4232.49920324	Eh
Kinetic Energy	2113.25542364	Eh
Virial Ratio	2.00283371
Dispersion correction	-0.019239398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20371	25.33551	-0.86819
y	-8.33028	6.62250	-1.70778
z	8.14750	-5.32020	2.82730
μ [Debye]			8.68087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2437796	Eh
Final Single Point Energy	-2119.263019
CPCM Dielectric	-0.03980682	Eh
Nuclear Repulsion	2318.28123319	Eh
Dispersion correction	-0.019239398	Eh

Report data

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