Cadusafos_CONF1140_octanol

Title:	Cadusafos_CONF1140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387042
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_CONF1140_octanol
S	1.474130	-0.702693	-0.421394
S	-1.428376	-1.274808	0.913170
P	0.104613	0.117489	0.906795
O	-0.406314	1.428797	0.138248
O	0.549867	0.340044	2.307204
C	2.609218	0.666717	-0.938118
C	-2.009072	-1.311809	-0.845166
C	3.119836	1.520668	0.214016
C	-2.207347	-2.766508	-1.258644
C	2.023898	1.477957	-2.079393
C	-3.278243	-0.492189	-0.980582
C	3.880682	0.754819	1.281926
C	-0.931844	-3.588349	-1.327445
C	-1.224555	2.393474	0.838234
C	-1.473013	3.559993	-0.080945
H	3.448333	0.081278	-1.326797
H	-1.217903	-0.873391	-1.457405
H	2.298447	2.088767	0.657801
H	3.784160	2.267130	-0.231862
H	-2.931577	-3.243262	-0.591212
H	-2.676920	-2.749716	-2.246873
H	2.789592	2.150139	-2.472345
H	1.178525	2.086254	-1.763593
H	1.697196	0.837746	-2.898431
H	-3.616701	-0.508650	-2.018780
H	-3.120919	0.548995	-0.700889
H	-4.082027	-0.891927	-0.360756
H	4.270313	1.437595	2.037609
H	4.729816	0.220210	0.852175
H	3.253447	0.024943	1.792217
H	-1.148922	-4.602218	-1.666109
H	-0.440435	-3.665990	-0.357242
H	-0.217335	-3.153760	-2.028231
H	-0.710507	2.717796	1.744742
H	-2.165867	1.921757	1.132117
H	-1.990601	3.258240	-0.992393
H	-2.101920	4.287808	0.432859
H	-0.543092	4.060044	-0.355181

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	C6	1.852218
S1	P3	2.076623
S2	C7	1.852113
S2	P3	2.070890
P3	O5	1.486246
P3	O4	1.603509
O4	C14	1.445718
C6	H16	1.094497
C6	C10	1.517636
C6	C8	1.522293
C7	C9	1.525263
C7	H17	1.092243
C7	C11	1.516875
C8	H18	1.092868
C8	H19	1.094230
C8	C12	1.518500
C9	H20	1.094198
C9	H21	1.094247
C9	C13	1.518902
C10	H24	1.089692
C10	H22	1.092029
C10	H23	1.088306
C11	H25	1.092099
C11	H26	1.089515
C11	H27	1.090891
C12	H29	1.091568
C12	H30	1.089284
C12	H28	1.090437
C13	H32	1.090323
C13	H31	1.090755
C13	H33	1.091097
C14	C15	1.505785
C14	H34	1.091415
C14	H35	1.093139
C15	H37	1.090520
C15	H36	1.090729
C15	H38	1.090876

Solvation input


CPCM Dielectric	-0.02357946Eh
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	-1683.32630372	Eh
Nuclear Repulsion	1598.03661246	Eh
Electronic Energy	-3281.36291618	Eh
One Electron Energy	-5493.77504030	Eh
Two Electron Energy	2212.41212412	Eh
Potential Energy	-3361.84760126	Eh
Kinetic Energy	1678.52129754	Eh
Virial Ratio	2.00286264
Dispersion correction	-0.019442492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67754	-0.00180	-0.67934
y	7.49711	-6.42664	1.07046
z	-13.41688	10.96218	-2.45470
μ [Debye]			7.02243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32630372	Eh
Final Single Point Energy	-1683.34574621
CPCM Dielectric	-0.02357946	Eh
Nuclear Repulsion	1598.03661246	Eh
Dispersion correction	-0.019442492	Eh

Report data

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