Ethion_CONF103_octanol

Title:	Ethion_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384162
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_CONF103_octanol
S	-0.934219	-0.921293	0.930342
S	0.594211	1.662266	0.293280
S	-3.559066	1.240760	0.854282
S	3.210835	-0.045459	1.664941
P	-2.684746	-0.235942	-0.011323
P	2.380971	0.598181	0.048904
O	-2.375065	0.076678	-1.536936
O	-3.489443	-1.613975	-0.111866
O	1.964694	-0.509480	-1.021337
O	3.215939	1.618839	-0.852393
C	-0.231455	0.633292	1.533912
C	-1.348050	-0.521505	-2.353955
C	-4.121125	-2.220680	1.032500
C	2.671479	-1.758545	-1.160175
C	4.163075	2.564541	-0.314587
C	-1.523057	-2.000921	-2.589029
C	-5.294723	-3.033130	0.551906
C	4.035950	-1.586339	-1.779600
C	3.501847	3.751721	0.340532
H	-1.019333	1.246840	1.973957
H	0.471025	0.373341	2.326928
H	-1.410638	0.022637	-3.295137
H	-0.375565	-0.306789	-1.911787
H	-3.389060	-2.850534	1.541287
H	-4.446218	-1.446816	1.731721
H	2.738750	-2.243897	-0.184536
H	2.025892	-2.366163	-1.792947
H	4.829141	2.051341	0.381868
H	4.753718	2.877352	-1.174076
H	-2.509935	-2.235559	-2.987725
H	-0.783383	-2.316967	-3.326064
H	-1.356886	-2.594768	-1.690508
H	-6.046784	-2.404108	0.075308
H	-4.986390	-3.806184	-0.152493
H	-5.760997	-3.526342	1.405084
H	3.979866	-1.073290	-2.739750
H	4.716840	-1.037365	-1.128106
H	4.472235	-2.570980	-1.951511
H	2.802617	4.247857	-0.332921
H	2.974565	3.481077	1.255228
H	4.273335	4.474776	0.609013

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	1.809671
S1	P5	2.102566
S2	C11	1.810989
S2	P6	2.093922
S3	P5	1.922071
S4	P6	1.927310
P5	O8	1.598944
P5	O7	1.587806
P6	O10	1.597263
P6	O9	1.595498
O7	C12	1.442256
O8	C13	1.441071
O9	C14	1.441868
O10	C15	1.442447
C11	H21	1.090838
C11	H20	1.091253
C12	H23	1.089653
C12	H22	1.088959
C12	C16	1.508164
C13	H24	1.091558
C13	C17	1.506113
C13	H25	1.092456
C14	H27	1.089212
C14	C18	1.508351
C14	H26	1.091771
C15	H29	1.088775
C15	C19	1.508575
C15	H28	1.091819
C16	H31	1.090974
C16	H32	1.089774
C16	H30	1.089927
C17	H33	1.090142
C17	H35	1.090221
C17	H34	1.090348
C18	H37	1.090609
C18	H36	1.090070
C18	H38	1.090603
C19	H41	1.090910
C19	H40	1.089928
C19	H39	1.090235

Solvation input


CPCM Dielectric	-0.02175211Eh
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	-2932.92696374	Eh
Nuclear Repulsion	2706.74426347	Eh
Electronic Energy	-5639.67122721	Eh
One Electron Energy	-9436.07144479	Eh
Two Electron Energy	3796.40021758	Eh
Potential Energy	-5858.68488842	Eh
Kinetic Energy	2925.75792467	Eh
Virial Ratio	2.00245032
Dispersion correction	-0.022608797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55767	-5.11831	1.43936
y	-11.85596	10.39320	-1.46276
z	-10.68392	9.78412	-0.89980
μ [Debye]			5.69559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92696374	Eh
Final Single Point Energy	-2932.94957254
CPCM Dielectric	-0.02175211	Eh
Nuclear Repulsion	2706.74426347	Eh
Dispersion correction	-0.022608797	Eh

Report data

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