Coumaphos_CONF113_octanol

Title:	Coumaphos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385585
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_CONF113_octanol
Cl	5.943460	-0.068321	-0.925919
S	-4.552028	-0.178111	1.588557
P	-2.988104	0.124393	0.529031
O	-1.694770	0.355595	1.479653
O	2.443784	-1.446131	0.154973
O	-2.551549	-1.009288	-0.501777
O	-2.942014	1.415948	-0.394786
O	4.315154	-2.430127	-0.411237
C	2.209183	0.931252	0.186795
C	1.686745	-0.346990	0.369231
C	3.590947	1.070807	-0.226173
C	-0.420806	0.538164	1.003570
C	0.380593	-0.562969	0.778707
C	1.362069	2.019439	0.426164
C	0.056436	1.833306	0.824726
C	4.296667	-0.063780	-0.429108
C	4.152283	2.438593	-0.398454
C	3.732470	-1.393465	-0.243079
C	-2.674934	-2.415806	-0.191578
C	-4.116733	1.934817	-1.055120
C	-3.890059	-3.004985	-0.861550
C	-4.638240	1.024812	-2.139472
H	0.016251	-1.569863	0.938205
H	1.728432	3.028386	0.298432
H	-0.585118	2.682197	1.017976
H	4.066823	3.001619	0.532292
H	3.593074	2.985818	-1.159209
H	5.197360	2.429738	-0.691207
H	-2.712417	-2.570553	0.888788
H	-1.759792	-2.878645	-0.559297
H	-3.796237	2.888887	-1.469810
H	-4.885652	2.134143	-0.305967
H	-3.915815	-4.078912	-0.671828
H	-4.811965	-2.574969	-0.470930
H	-3.862626	-2.857403	-1.941416
H	-3.866814	0.784749	-2.871292
H	-5.447138	1.536335	-2.662782
H	-5.046990	0.095366	-1.741189

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	1.720107
S2	P3	1.913103
P3	O7	1.588608
P3	O4	1.621681
P3	O6	1.593229
O4	C12	1.372214
O5	C10	1.351712
O5	C18	1.349789
O6	C19	1.445593
O7	C20	1.444033
O8	C18	1.201027
C9	C11	1.448893
C9	C14	1.399661
C9	C10	1.392884
C10	C13	1.385767
C11	C17	1.488495
C11	C16	1.351485
C12	C13	1.380325
C12	C15	1.391811
C13	H23	1.082599
C14	H24	1.080977
C14	C15	1.377743
C15	H25	1.081459
C16	C18	1.456361
C17	H28	1.085343
C17	H27	1.091292
C17	H26	1.091142
C19	H29	1.092036
C19	H30	1.089460
C19	C21	1.507489
C20	H32	1.091878
C20	C22	1.508608
C20	H31	1.088547
C21	H35	1.090249
C21	H33	1.090861
C21	H34	1.089683
C22	H38	1.090677
C22	H36	1.090087
C22	H37	1.090791

Solvation input


CPCM Dielectric	-0.03172362Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25425244	Eh
Nuclear Repulsion	2311.70527592	Eh
Electronic Energy	-4430.95952836	Eh
One Electron Energy	-7510.44171804	Eh
Two Electron Energy	3079.48218969	Eh
Potential Energy	-4232.52543981	Eh
Kinetic Energy	2113.27118737	Eh
Virial Ratio	2.00283119
Dispersion correction	-0.019130923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93477	28.89916	-1.03561
y	4.69840	-2.25900	2.43940
z	-9.65477	8.59461	-1.06016
μ [Debye]			7.25510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25425244	Eh
Final Single Point Energy	-2119.27338336
CPCM Dielectric	-0.03172362	Eh
Nuclear Repulsion	2311.70527592	Eh
Dispersion correction	-0.019130923	Eh

Report data

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