Ethion_CONF29_octanol

Title:	Ethion_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384129
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF29_octanol
S	-1.055176	1.590757	0.616946
S	1.895358	1.275270	1.266183
S	-2.578785	-1.338507	1.532146
S	1.800538	-2.033511	0.420872
P	-2.186869	-0.092615	0.115085
P	2.316854	-0.260260	-0.107977
O	-3.434685	0.626276	-0.585107
O	-1.386477	-0.664264	-1.139392
O	1.669632	0.149883	-1.501088
O	3.871743	0.039190	-0.328252
C	0.195101	0.882333	1.738460
C	-4.693779	0.833051	0.087148
C	-1.500670	-2.034601	-1.574096
C	1.877143	1.416378	-2.157857
C	4.923743	-0.699530	0.326882
C	-4.640799	1.941178	1.108945
C	-2.844128	-2.338432	-2.190657
C	0.746398	1.630846	-3.129597
C	5.064833	-0.351847	1.787532
H	0.051079	1.327682	2.721883
H	0.064564	-0.196172	1.847993
H	-5.394015	1.074667	-0.710995
H	-5.016920	-0.104414	0.543934
H	-0.699383	-2.156708	-2.300724
H	-1.292333	-2.697051	-0.732577
H	1.907936	2.221956	-1.420338
H	2.839138	1.389228	-2.672361
H	4.748566	-1.768705	0.193364
H	5.825890	-0.436792	-0.223282
H	-4.297423	2.878598	0.671003
H	-5.646636	2.104368	1.498615
H	-3.998638	1.692924	1.954204
H	-2.824481	-3.349939	-2.598543
H	-3.650598	-2.299290	-1.457098
H	-3.078802	-1.653958	-3.006008
H	-0.212641	1.704532	-2.617501
H	0.912779	2.564525	-3.667605
H	0.690502	0.828049	-3.865304
H	4.199339	-0.665961	2.371109
H	5.935751	-0.873783	2.186601
H	5.220179	0.716778	1.936706

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	P5	2.089578
S1	C11	1.822869
S2	C11	1.807849
S2	P6	2.103290
S3	P5	1.927150
S4	P6	1.921115
P5	O7	1.601286
P5	O8	1.594090
P6	O9	1.589928
P6	O10	1.598709
O7	C12	1.442221
O8	C13	1.442162
O9	C14	1.441671
O10	C15	1.442779
C11	H20	1.089128
C11	H21	1.091884
C12	H22	1.088917
C12	C16	1.508251
C12	H23	1.091748
C13	H24	1.088558
C13	C17	1.509086
C13	H25	1.091054
C14	H26	1.092629
C14	H27	1.091277
C14	C18	1.506273
C15	H28	1.091627
C15	H29	1.088844
C15	C19	1.508074
C16	H30	1.090164
C16	H31	1.090955
C16	H32	1.090167
C17	H34	1.090887
C17	H33	1.090827
C17	H35	1.090126
C18	H37	1.090363
C18	H38	1.090354
C18	H36	1.089692
C19	H40	1.090950
C19	H39	1.090096
C19	H41	1.090112

Solvation input


CPCM Dielectric	-0.02155012Eh
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	-2932.92590588	Eh
Nuclear Repulsion	2759.45341078	Eh
Electronic Energy	-5692.37931666	Eh
One Electron Energy	-9542.70170356	Eh
Two Electron Energy	3850.32238690	Eh
Potential Energy	-5858.66684202	Eh
Kinetic Energy	2925.74093613	Eh
Virial Ratio	2.00245578
Dispersion correction	-0.024470054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.75566	4.15335	0.39769
y	2.83512	-1.45495	1.38017
z	-9.37144	8.62045	-0.75098
μ [Debye]			4.11975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92590588	Eh
Final Single Point Energy	-2932.95037594
CPCM Dielectric	-0.02155012	Eh
Nuclear Repulsion	2759.45341078	Eh
Dispersion correction	-0.024470054	Eh

Report data

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