Cadusafos_CONF233_octanol

Title:	Cadusafos_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387029
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_CONF233_octanol
S	1.285883	0.259568	-0.844994
S	-1.849100	-0.653519	-0.449504
P	-0.295082	0.323198	0.515177
O	-0.849155	1.819266	0.591155
O	0.057219	-0.179726	1.865077
C	2.783035	0.040436	0.223126
C	-1.254298	-2.409826	-0.373320
C	3.497076	1.358498	0.478419
C	-2.422046	-3.299072	0.040418
C	3.674458	-0.966621	-0.484460
C	-0.668364	-2.823275	-1.709141
C	2.679490	2.402155	1.217751
C	-2.985410	-3.023355	1.423489
C	-1.247724	2.599920	-0.549117
C	-1.329868	4.046009	-0.133957
H	2.432443	-0.383783	1.164571
H	-0.487307	-2.451739	0.403378
H	3.859553	1.766325	-0.469438
H	4.388404	1.116604	1.066439
H	-3.214221	-3.235965	-0.711765
H	-2.051446	-4.327981	-0.000411
H	3.176774	-1.927168	-0.613884
H	4.574563	-1.133551	0.110141
H	3.990862	-0.610166	-1.466180
H	-1.420316	-2.792466	-2.499042
H	-0.294597	-3.847482	-1.642815
H	0.162979	-2.183990	-2.001832
H	2.266044	2.005936	2.146778
H	1.851999	2.773652	0.612529
H	3.301196	3.260924	1.473866
H	-3.736071	-3.770605	1.683937
H	-3.462722	-2.045140	1.483919
H	-2.205680	-3.059685	2.186561
H	-2.219404	2.247169	-0.903194
H	-0.526995	2.475085	-1.361622
H	-2.047124	4.190919	0.674273
H	-0.360305	4.429172	0.184917
H	-1.662013	4.641556	-0.984854

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	2.086520
S1	C6	1.852124
S2	C7	1.855858
S2	P3	2.073537
P3	O5	1.482996
P3	O4	1.597182
O4	C14	1.438227
C6	C10	1.519696
C6	H16	1.090502
C6	C8	1.520630
C7	C9	1.524983
C7	C11	1.516139
C7	H17	1.092379
C8	H19	1.094873
C8	H18	1.093684
C8	C12	1.517985
C9	C13	1.518646
C9	H20	1.094213
C9	H21	1.094379
C10	H23	1.091607
C10	H22	1.089537
C10	H24	1.091305
C11	H25	1.091020
C11	H27	1.088800
C11	H26	1.092292
C12	H30	1.090687
C12	H28	1.091338
C12	H29	1.090433
C13	H33	1.091594
C13	H31	1.090737
C13	H32	1.090130
C14	H35	1.093251
C14	H34	1.092687
C14	C15	1.506744
C15	H37	1.090205
C15	H36	1.090271
C15	H38	1.090423

Solvation input


CPCM Dielectric	-0.02168888Eh
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	-1683.32692694	Eh
Nuclear Repulsion	1575.28322228	Eh
Electronic Energy	-3258.61014922	Eh
One Electron Energy	-5448.50464764	Eh
Two Electron Energy	2189.89449843	Eh
Potential Energy	-3361.85793839	Eh
Kinetic Energy	1678.53101145	Eh
Virial Ratio	2.00285721
Dispersion correction	-0.017729470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.25191	-5.70657	0.54534
y	-2.61783	2.49780	-0.12004
z	-1.09756	-0.52337	-1.62093
μ [Debye]			4.35770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32692694	Eh
Final Single Point Energy	-1683.34465641
CPCM Dielectric	-0.02168888	Eh
Nuclear Repulsion	1575.28322228	Eh
Dispersion correction	-0.017729470	Eh

Report data

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