Ethion_CONF44_octanol

Title:	Ethion_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384125
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_CONF44_octanol
S	-0.383893	-1.526111	0.958645
S	0.354351	1.474223	1.070556
S	-3.399934	0.055225	1.203688
S	3.346111	-0.165175	0.996781
P	-2.182417	-0.924288	0.076936
P	2.099588	0.954071	0.043423
O	-1.665662	-0.187957	-1.237292
O	-2.699747	-2.314612	-0.520160
O	1.507772	0.389130	-1.322272
O	2.634066	2.390175	-0.417879
C	0.008535	-0.067221	1.957248
C	-2.463375	0.741571	-1.996620
C	-3.661187	-3.162438	0.135532
C	2.329903	-0.307596	-2.283661
C	3.657932	3.120874	0.283445
C	-1.538900	1.718209	-2.675970
C	-3.059060	-3.964806	1.262860
C	1.898568	-1.748237	-2.375996
C	3.156216	3.755845	1.556446
H	-0.819306	0.158836	2.629815
H	0.870517	-0.347322	2.563314
H	-3.051026	0.178324	-2.724071
H	-3.156245	1.263561	-1.333413
H	-4.498816	-2.557118	0.488072
H	-4.032096	-3.818323	-0.650778
H	2.190969	0.210069	-3.233025
H	3.387009	-0.232997	-2.019186
H	4.503179	2.459063	0.482289
H	3.988258	3.879903	-0.424047
H	-0.969534	2.297731	-1.949378
H	-0.842700	1.218719	-3.350325
H	-2.133644	2.414928	-3.267640
H	-2.201147	-4.549162	0.928821
H	-2.748740	-3.336074	2.097643
H	-3.810144	-4.661414	1.637487
H	0.839211	-1.831358	-2.621467
H	2.466917	-2.244185	-3.164129
H	2.081212	-2.279668	-1.442240
H	3.952940	4.369415	1.979179
H	2.298081	4.403195	1.374143
H	2.881202	3.014159	2.306719

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	C11	1.810958
S1	P5	2.091480
S2	C11	1.811591
S2	P6	2.090792
S3	P5	1.926490
S4	P6	1.927543
P5	O7	1.592612
P5	O8	1.599111
P6	O10	1.600269
P6	O9	1.592020
O7	C12	1.441162
O8	C13	1.439829
O9	C14	1.444159
O10	C15	1.440166
C11	H21	1.090314
C11	H20	1.090307
C12	H23	1.091964
C12	C16	1.506649
C12	H22	1.091680
C13	H24	1.091934
C13	H25	1.089056
C13	C17	1.509046
C14	H27	1.092239
C14	H26	1.090216
C14	C18	1.506659
C15	H29	1.088938
C15	H28	1.091776
C15	C19	1.508456
C16	H31	1.090385
C16	H32	1.090510
C16	H30	1.089935
C17	H33	1.090444
C17	H34	1.090167
C17	H35	1.090750
C18	H36	1.090597
C18	H37	1.090935
C18	H38	1.089806
C19	H39	1.090844
C19	H40	1.090272
C19	H41	1.090248

Solvation input


CPCM Dielectric	-0.02104346Eh
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	-2932.92698360	Eh
Nuclear Repulsion	2763.78735552	Eh
Electronic Energy	-5696.71433912	Eh
One Electron Energy	-9551.33032232	Eh
Two Electron Energy	3854.61598320	Eh
Potential Energy	-5858.68297618	Eh
Kinetic Energy	2925.75599258	Eh
Virial Ratio	2.00245099
Dispersion correction	-0.023591914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37431	-1.31336	0.06095
y	-0.06721	0.18387	0.11667
z	-10.54404	9.45307	-1.09096
μ [Debye]			2.79312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9269836	Eh
Final Single Point Energy	-2932.95057551
CPCM Dielectric	-0.02104346	Eh
Nuclear Repulsion	2763.78735552	Eh
Dispersion correction	-0.023591914	Eh

Report data

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