Ethion_CONF235_octanol

Title:	Ethion_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384139
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_CONF235_octanol
S	-0.998585	1.104574	0.755255
S	1.103050	-1.113046	0.978228
S	-2.877463	-1.484836	1.903627
S	3.269674	1.531224	0.860714
P	-2.436731	-0.386936	0.390567
P	2.498814	0.032931	-0.074341
O	-3.593195	0.498743	-0.268252
O	-1.943780	-1.257836	-0.841567
O	3.514108	-1.096928	-0.575795
O	1.698703	0.360789	-1.414273
C	0.155526	0.189770	1.806733
C	-4.405208	1.405847	0.504218
C	-1.549569	-0.710743	-2.118821
C	4.742857	-1.418948	0.105028
C	2.221235	1.303636	-2.379730
C	-5.686886	1.649255	-0.248020
C	-2.623543	-0.932689	-3.153918
C	4.522794	-2.230817	1.357190
C	1.413576	2.575152	-2.353435
H	0.831532	0.925074	2.245611
H	-0.387922	-0.295636	2.618086
H	-4.605196	0.974753	1.487959
H	-3.853428	2.337188	0.647605
H	-1.307002	0.350194	-2.027989
H	-0.633882	-1.234719	-2.390116
H	5.321279	-1.982536	-0.625588
H	5.285909	-0.497758	0.325180
H	3.277209	1.508567	-2.189951
H	2.151990	0.807750	-3.347772
H	-5.499136	2.073627	-1.234814
H	-6.262406	0.730910	-0.365269
H	-6.297725	2.360012	0.309012
H	-3.533218	-0.377467	-2.927036
H	-2.255603	-0.588715	-4.121585
H	-2.873949	-1.989363	-3.251491
H	5.493447	-2.532692	1.752798
H	4.014843	-1.660355	2.134953
H	3.949540	-3.136261	1.156435
H	0.359768	2.384022	-2.559258
H	1.494633	3.078465	-1.390034
H	1.786741	3.254428	-3.121015

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	1.809543
S1	P5	2.103774
S2	C11	1.811505
S2	P6	2.090292
S3	P5	1.920672
S4	P6	1.927027
P5	O8	1.587332
P5	O7	1.598712
P6	O10	1.594706
P6	O9	1.599644
O7	C12	1.441844
O8	C13	1.444331
O9	C14	1.441194
O10	C15	1.447103
C11	H20	1.090995
C11	H21	1.090527
C12	H23	1.091979
C12	H22	1.092513
C12	C16	1.505924
C13	H24	1.092097
C13	C17	1.508014
C13	H25	1.089328
C14	H27	1.091771
C14	H26	1.089038
C14	C18	1.508466
C15	C19	1.506571
C15	H29	1.089864
C15	H28	1.092288
C16	H32	1.090222
C16	H30	1.090460
C16	H31	1.090105
C17	H34	1.090907
C17	H33	1.089613
C17	H35	1.090314
C18	H36	1.090780
C18	H37	1.090118
C18	H38	1.090299
C19	H40	1.089971
C19	H41	1.090801
C19	H39	1.090598

Solvation input


CPCM Dielectric	-0.02272429Eh
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	-2932.92887093	Eh
Nuclear Repulsion	2714.44909293	Eh
Electronic Energy	-5647.37796386	Eh
One Electron Energy	-9451.72627233	Eh
Two Electron Energy	3804.34830848	Eh
Potential Energy	-5858.67580680	Eh
Kinetic Energy	2925.74693587	Eh
Virial Ratio	2.00245474
Dispersion correction	-0.022584198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13250	3.69170	0.55920
y	6.63289	-5.47911	1.15378
z	-16.75657	14.95115	-1.80542
μ [Debye]			5.62848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92887093	Eh
Final Single Point Energy	-2932.95145513
CPCM Dielectric	-0.02272429	Eh
Nuclear Repulsion	2714.44909293	Eh
Dispersion correction	-0.022584198	Eh

Report data

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