Coumaphos_CONF112_octanol

Title:	Coumaphos_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385586
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_CONF112_octanol
Cl	5.909691	0.890075	0.399997
S	-2.451616	-0.805956	1.740134
P	-2.988485	-0.432990	-0.062807
O	-1.809923	-0.580545	-1.181741
O	2.548181	-1.109189	0.501270
O	-4.082886	-1.360720	-0.735500
O	-3.606626	0.994579	-0.372951
O	4.535140	-1.508307	1.327653
C	2.052899	0.870858	-0.741720
C	1.668871	-0.348632	-0.188563
C	3.423831	1.311512	-0.580618
C	-0.544008	-0.094125	-1.001448
C	0.381862	-0.846920	-0.307626
C	1.082406	1.603282	-1.435783
C	-0.207248	1.134639	-1.563406
C	4.256082	0.508598	0.119258
C	3.836853	2.605744	-1.189887
C	3.836898	-0.760892	0.697614
C	-3.926038	-2.799598	-0.755270
C	-3.783228	2.041570	0.601952
C	-4.796066	-3.447549	0.290502
C	-2.581515	2.949353	0.653716
H	0.121458	-1.804399	0.123660
H	1.338934	2.554727	-1.880438
H	-0.949058	1.704342	-2.106812
H	3.242308	3.424921	-0.782358
H	3.664939	2.587818	-2.267271
H	4.884437	2.834940	-1.021818
H	-2.878498	-3.077978	-0.615393
H	-4.213741	-3.110899	-1.758944
H	-3.991786	1.607443	1.581204
H	-4.672210	2.582501	0.280198
H	-5.850045	-3.216192	0.136306
H	-4.677906	-4.529955	0.228656
H	-4.511389	-3.136624	1.295296
H	-2.360308	3.377590	-0.324250
H	-1.696168	2.425741	1.016514
H	-2.785747	3.773359	1.338729

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	1.720105
S2	P3	1.917793
P3	O4	1.631807
P3	O7	1.586266
P3	O6	1.584586
O4	C12	1.368083
O5	C18	1.349316
O5	C10	1.351852
O6	C19	1.447537
O7	C20	1.441463
O8	C18	1.201299
C9	C10	1.393060
C9	C11	1.448994
C9	C14	1.400009
C10	C13	1.385229
C11	C17	1.488903
C11	C16	1.351717
C12	C13	1.380335
C12	C15	1.392503
C13	H23	1.081935
C14	H24	1.081098
C14	C15	1.378086
C15	H25	1.081727
C16	C18	1.456645
C17	H28	1.085454
C17	H26	1.091153
C17	H27	1.091161
C19	H29	1.092887
C19	H30	1.089515
C19	C21	1.506794
C20	C22	1.506938
C20	H31	1.091282
C20	H32	1.089230
C21	H33	1.090034
C21	H35	1.089645
C21	H34	1.090591
C22	H37	1.090702
C22	H38	1.090843
C22	H36	1.090292

Solvation input


CPCM Dielectric	-0.03049894Eh
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	-2119.25350577	Eh
Nuclear Repulsion	2319.63987283	Eh
Electronic Energy	-4438.89337860	Eh
One Electron Energy	-7526.63261420	Eh
Two Electron Energy	3087.73923560	Eh
Potential Energy	-4232.52785982	Eh
Kinetic Energy	2113.27435405	Eh
Virial Ratio	2.00282933
Dispersion correction	-0.019163094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07756	28.00611	-2.07146
y	6.66116	-4.37399	2.28717
z	-4.68166	2.57976	-2.10190
μ [Debye]			9.49016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25350577	Eh
Final Single Point Energy	-2119.27266886
CPCM Dielectric	-0.03049894	Eh
Nuclear Repulsion	2319.63987283	Eh
Dispersion correction	-0.019163094	Eh

Report data

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