Coumaphos_CONF22_octanol

Title:	Coumaphos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385563
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_CONF22_octanol
Cl	5.835517	-0.306028	0.604582
S	-3.072165	0.622743	1.666140
P	-3.069042	-0.033169	-0.136350
O	-1.944267	0.607410	-1.123050
O	2.294148	-1.390430	-0.656792
O	-2.801755	-1.581850	-0.359982
O	-4.368686	0.216442	-1.012287
O	4.201953	-2.451674	-0.499344
C	2.049138	0.897986	-0.017623
C	1.520654	-0.291757	-0.512293
C	3.447852	0.941630	0.356549
C	-0.629193	0.684969	-0.743504
C	0.190223	-0.418564	-0.879262
C	1.187049	1.995332	0.091268
C	-0.141163	1.895729	-0.259959
C	4.168202	-0.190786	0.198745
C	4.008821	2.213169	0.890224
C	3.603611	-1.424081	-0.330939
C	-3.058183	-2.588105	0.643271
C	-5.246533	1.343484	-0.819537
C	-1.799612	-2.927856	1.399800
C	-4.649751	2.638817	-1.310560
H	-0.180060	-1.355543	-1.273755
H	1.559220	2.939710	0.462790
H	-0.798037	2.750255	-0.171790
H	3.464298	2.523151	1.783488
H	3.904025	3.011932	0.154142
H	5.059937	2.132096	1.148748
H	-3.434938	-3.450971	0.095497
H	-3.846158	-2.255622	1.321441
H	-5.519406	1.411150	0.235521
H	-6.144145	1.090433	-1.381381
H	-1.425462	-2.071455	1.961053
H	-2.017425	-3.724918	2.112037
H	-1.012525	-3.283134	0.734053
H	-4.337185	2.569806	-2.352597
H	-3.797509	2.955353	-0.708255
H	-5.406381	3.421396	-1.240209

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	1.719862
S2	P3	1.918124
P3	O7	1.587024
P3	O6	1.587409
P3	O4	1.627586
O4	C12	1.370945
O5	C10	1.351390
O5	C18	1.349817
O6	C19	1.443891
O7	C20	1.441524
O8	C18	1.200967
C9	C11	1.448555
C9	C14	1.399722
C9	C10	1.392653
C10	C13	1.385927
C11	C17	1.488727
C11	C16	1.351359
C12	C13	1.381180
C12	C15	1.392095
C13	H23	1.081972
C14	H24	1.080921
C14	C15	1.377472
C15	H25	1.081421
C16	C18	1.456140
C17	H28	1.085473
C17	H26	1.091107
C17	H27	1.091248
C19	H29	1.089283
C19	C21	1.507238
C19	H30	1.091496
C20	H31	1.091873
C20	C22	1.508357
C20	H32	1.088766
C21	H35	1.090389
C21	H33	1.090145
C21	H34	1.090886
C22	H36	1.090092
C22	H38	1.090811
C22	H37	1.090542

Solvation input


CPCM Dielectric	-0.02915138Eh
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	-2119.25478108	Eh
Nuclear Repulsion	2329.31508953	Eh
Electronic Energy	-4448.56987061	Eh
One Electron Energy	-7546.12887021	Eh
Two Electron Energy	3097.55899961	Eh
Potential Energy	-4232.53230715	Eh
Kinetic Energy	2113.27752607	Eh
Virial Ratio	2.00282843
Dispersion correction	-0.019288761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60464	25.59392	-2.01072
y	8.46411	-6.13354	2.33056
z	1.92594	-1.73105	0.19490
μ [Debye]			7.83950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25478108	Eh
Final Single Point Energy	-2119.27406984
CPCM Dielectric	-0.02915138	Eh
Nuclear Repulsion	2329.31508953	Eh
Dispersion correction	-0.019288761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License