Cadusafos_CONF224_octanol

Title:	Cadusafos_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387030
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF224_octanol
S	1.351205	0.522705	1.337982
S	-0.755062	-0.612899	-1.042055
P	-0.516753	0.784537	0.477477
O	-0.404350	2.129002	-0.382096
O	-1.547528	0.757840	1.546857
C	2.524026	0.716022	-0.081318
C	-0.963708	-2.151009	-0.033526
C	3.631794	-0.323330	0.057410
C	-2.419618	-2.356708	0.370793
C	3.066208	2.132605	-0.107858
C	-0.382612	-3.302962	-0.835776
C	3.183409	-1.760004	-0.144289
C	-3.389772	-2.567712	-0.779149
C	-1.504195	3.062819	-0.473230
C	-2.627349	2.557207	-1.343707
H	1.960461	0.510930	-0.994848
H	-0.360132	-2.017817	0.867480
H	4.125501	-0.209421	1.027106
H	4.388250	-0.075474	-0.693225
H	-2.443640	-3.228428	1.032514
H	-2.744040	-1.509154	0.975256
H	3.644017	2.353536	0.790662
H	2.271958	2.872427	-0.189455
H	3.726802	2.256305	-0.968578
H	-0.851885	-3.411578	-1.813922
H	-0.536665	-4.236777	-0.291729
H	0.688246	-3.179250	-0.989606
H	2.731785	-1.897020	-1.128121
H	2.455969	-2.071499	0.606014
H	4.033439	-2.440190	-0.077501
H	-4.405946	-2.679705	-0.399811
H	-3.160809	-3.464964	-1.355545
H	-3.393165	-1.719887	-1.466192
H	-1.063401	3.964098	-0.895661
H	-1.860966	3.306191	0.528620
H	-3.379594	3.341927	-1.434549
H	-2.280343	2.310600	-2.347079
H	-3.117652	1.681547	-0.917755

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.073232
S1	C6	1.851295
S2	P3	2.078123
S2	C7	1.851066
P3	O4	1.599714
P3	O5	1.485525
O4	C14	1.445676
C6	C10	1.517028
C6	H16	1.092797
C6	C8	1.525335
C7	C9	1.524946
C7	H17	1.092637
C7	C11	1.519300
C8	H19	1.094126
C8	H18	1.094090
C8	C12	1.518474
C9	H21	1.090400
C9	H20	1.094691
C9	C13	1.519239
C10	H22	1.090877
C10	H23	1.088498
C10	H24	1.092028
C11	H27	1.088901
C11	H25	1.090314
C11	H26	1.091664
C12	H30	1.090717
C12	H28	1.091175
C12	H29	1.090483
C13	H31	1.090435
C13	H32	1.090742
C13	H33	1.091259
C14	H34	1.088601
C14	H35	1.090972
C14	C15	1.508260
C15	H38	1.090235
C15	H37	1.089947
C15	H36	1.090830

Solvation input


CPCM Dielectric	-0.02010814Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32607143	Eh
Nuclear Repulsion	1591.77475850	Eh
Electronic Energy	-3275.10082993	Eh
One Electron Energy	-5481.38239091	Eh
Two Electron Energy	2206.28156098	Eh
Potential Energy	-3361.86222565	Eh
Kinetic Energy	1678.53615422	Eh
Virial Ratio	2.00285363
Dispersion correction	-0.019091365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90668	-0.94584	0.96084
y	-10.37432	10.11704	-0.25727
z	-9.33213	7.82647	-1.50566
μ [Debye]			4.58680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32607143	Eh
Final Single Point Energy	-1683.3451628
CPCM Dielectric	-0.02010814	Eh
Nuclear Repulsion	1591.7747585	Eh
Dispersion correction	-0.019091365	Eh

Report data

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