Cadusafos_CONF322_octanol

Title:	Cadusafos_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387023
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_CONF322_octanol
S	1.543433	1.192206	-0.330548
S	-0.696281	-1.189672	-0.655116
P	-0.131248	0.378346	0.594681
O	-1.220806	1.540801	0.445851
O	0.032536	-0.009988	2.017817
C	2.910732	0.172593	0.398985
C	-1.826944	-2.167336	0.436254
C	4.174302	1.019004	0.253374
C	-3.108351	-1.423470	0.792612
C	3.011439	-1.183899	-0.268089
C	-2.068448	-3.481144	-0.290971
C	5.392956	0.354785	0.879172
C	-3.996478	-1.045512	-0.380539
C	-1.611620	2.124875	-0.808776
C	-2.937634	2.815095	-0.621772
H	2.677250	0.058483	1.458909
H	-1.265346	-2.367966	1.349261
H	4.011174	1.988937	0.728385
H	4.367414	1.214673	-0.805656
H	-3.664232	-2.075883	1.473544
H	-2.865023	-0.533452	1.376292
H	3.792477	-1.778613	0.208059
H	3.255605	-1.088937	-1.327284
H	2.084338	-1.748364	-0.182716
H	-1.140460	-4.033674	-0.438170
H	-2.535467	-3.341418	-1.266183
H	-2.733517	-4.105304	0.308857
H	5.210846	0.087957	1.921858
H	6.244697	1.035389	0.858148
H	5.689452	-0.549964	0.348603
H	-3.475909	-0.410313	-1.098736
H	-4.870792	-0.495976	-0.030262
H	-4.362054	-1.922043	-0.916981
H	-1.685517	1.351894	-1.578251
H	-0.846195	2.839847	-1.121033
H	-3.717296	2.111788	-0.327838
H	-2.877740	3.603520	0.128837
H	-3.236970	3.273908	-1.564460

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	1.855084
S1	P3	2.079176
S2	P3	2.083251
S2	C7	1.850760
P3	O5	1.484232
P3	O4	1.600184
O4	C14	1.438043
C6	C8	1.527817
C6	H16	1.091317
C6	C10	1.514992
C7	H17	1.090517
C7	C9	1.523920
C7	C11	1.520944
C8	H19	1.094131
C8	C12	1.522474
C8	H18	1.092253
C9	H21	1.091798
C9	H20	1.094676
C9	C13	1.519179
C10	H22	1.091065
C10	H23	1.091114
C10	H24	1.088772
C11	H25	1.090009
C11	H27	1.091644
C11	H26	1.090261
C12	H29	1.090471
C12	H28	1.091584
C12	H30	1.089947
C13	H33	1.090744
C13	H32	1.090463
C13	H31	1.090998
C14	C15	1.506548
C14	H34	1.093184
C14	H35	1.092961
C15	H37	1.090236
C15	H36	1.090372
C15	H38	1.090308

Solvation input


CPCM Dielectric	-0.02177224Eh
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	-1683.32642754	Eh
Nuclear Repulsion	1562.80120448	Eh
Electronic Energy	-3246.12763201	Eh
One Electron Energy	-5423.40196494	Eh
Two Electron Energy	2177.27433293	Eh
Potential Energy	-3361.84642786	Eh
Kinetic Energy	1678.52000033	Eh
Virial Ratio	2.00286349
Dispersion correction	-0.017876769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85516	1.62882	-0.22634
y	-6.43458	6.06398	-0.37060
z	-3.25657	1.83332	-1.42326
μ [Debye]			3.78228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32642754	Eh
Final Single Point Energy	-1683.3443043
CPCM Dielectric	-0.02177224	Eh
Nuclear Repulsion	1562.80120448	Eh
Dispersion correction	-0.017876769	Eh

Report data

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