Cadusafos_CONF1028_octanol

Title:	Cadusafos_CONF1028_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387055
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_CONF1028_octanol
S	1.478467	1.216691	-0.644866
S	-0.500231	-1.370239	-0.798275
P	-0.211398	0.400841	0.234297
O	-1.362954	1.358524	-0.332012
O	-0.171712	0.242565	1.712834
C	2.788552	0.100707	0.039841
C	-1.560288	-2.324968	0.380802
C	3.331029	0.661459	1.348278
C	-2.929789	-1.693073	0.601617
C	3.840073	-0.060960	-1.044762
C	-1.624409	-3.739416	-0.173907
C	4.323989	-0.276862	2.020761
C	-3.778946	-1.500584	-0.642958
C	-1.640523	2.642579	0.271202
C	-3.118755	2.910868	0.159990
H	2.315293	-0.868637	0.219041
H	-1.020593	-2.342742	1.328186
H	2.498282	0.844927	2.028812
H	3.800692	1.630646	1.159041
H	-3.457774	-2.341495	1.308173
H	-2.809390	-0.738585	1.118190
H	4.325834	0.887658	-1.281115
H	3.408949	-0.462679	-1.961229
H	4.613514	-0.755950	-0.716116
H	-0.635300	-4.194870	-0.223451
H	-2.064901	-3.780238	-1.170195
H	-2.238514	-4.354854	0.485956
H	5.234908	-0.409118	1.436280
H	3.887425	-1.263829	2.186983
H	4.619498	0.117881	2.993528
H	-4.740770	-1.060536	-0.377189
H	-3.985105	-2.443212	-1.151574
H	-3.302421	-0.831080	-1.359757
H	-1.062910	3.401998	-0.258974
H	-1.326372	2.648306	1.316572
H	-3.700874	2.170876	0.710074
H	-3.338320	3.891699	0.582971
H	-3.449936	2.914014	-0.878835

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	1.852179
S1	P3	2.072241
S2	P3	2.070351
S2	C7	1.850797
P3	O5	1.487514
P3	O4	1.601232
O4	C14	1.445583
C6	C8	1.523395
C6	H16	1.093487
C6	C10	1.519275
C7	H17	1.090469
C7	C11	1.520683
C7	C9	1.524331
C8	H18	1.090988
C8	H19	1.093489
C8	C12	1.522711
C9	H20	1.094733
C9	C13	1.518910
C9	H21	1.091967
C10	H24	1.090518
C10	H23	1.089568
C10	H22	1.091651
C11	H27	1.091471
C11	H26	1.090087
C11	H25	1.090059
C12	H28	1.090359
C12	H29	1.091935
C12	H30	1.090607
C13	H33	1.090464
C13	H31	1.090587
C13	H32	1.090752
C14	H35	1.091569
C14	C15	1.506492
C14	H34	1.091531
C15	H38	1.090343
C15	H37	1.090482
C15	H36	1.090433

Solvation input


CPCM Dielectric	-0.01963831Eh
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	-1683.32814640	Eh
Nuclear Repulsion	1563.04489318	Eh
Electronic Energy	-3246.37303958	Eh
One Electron Energy	-5424.24921971	Eh
Two Electron Energy	2177.87618013	Eh
Potential Energy	-3361.85851219	Eh
Kinetic Energy	1678.53036579	Eh
Virial Ratio	2.00285832
Dispersion correction	-0.017493530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63504	1.55944	-0.07560
y	-6.17030	5.93984	-0.23047
z	4.88327	-5.08578	-0.20250
μ [Debye]			0.80314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3281464	Eh
Final Single Point Energy	-1683.34563993
CPCM Dielectric	-0.01963831	Eh
Nuclear Repulsion	1563.04489318	Eh
Dispersion correction	-0.017493530	Eh

Report data

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