Ethion_CONF209_octanol

Title:	Ethion_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384143
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_CONF209_octanol
S	-0.662773	-1.420196	0.716231
S	0.342710	1.443150	1.110667
S	-3.659131	-0.021585	1.509803
S	3.181737	-0.432681	1.252317
P	-2.563190	-0.755230	0.112442
P	2.140311	0.829997	0.235673
O	-2.383813	0.271224	-1.086868
O	-3.053950	-2.077368	-0.640106
O	1.687472	0.364670	-1.219512
O	2.792126	2.254238	-0.082447
C	-0.187956	-0.112297	1.871387
C	-1.659394	-0.017797	-2.300667
C	-3.532763	-3.229107	0.088338
C	2.464853	-0.548840	-2.021666
C	3.506225	3.007245	0.921918
C	-1.259690	1.290392	-2.931721
C	-5.039029	-3.275423	0.085137
C	3.721854	0.081122	-2.566598
C	4.993390	2.923087	0.690158
H	-1.023607	0.129681	2.529926
H	0.618953	-0.515991	2.483210
H	-0.780703	-0.627045	-2.079090
H	-2.308326	-0.590311	-2.965091
H	-3.108825	-4.094469	-0.419742
H	-3.144471	-3.225523	1.109897
H	2.690557	-1.440874	-1.434238
H	1.794345	-0.839977	-2.828846
H	3.149929	4.032947	0.831418
H	3.248173	2.656490	1.924015
H	-0.714455	1.088936	-3.854349
H	-2.130376	1.895523	-3.185662
H	-0.610674	1.872458	-2.278074
H	-5.368806	-4.191169	0.577250
H	-5.467113	-2.430957	0.624651
H	-5.436393	-3.280201	-0.930189
H	4.202343	-0.623893	-3.246352
H	3.505547	0.990486	-3.127691
H	4.439959	0.317290	-1.780510
H	5.363739	1.906905	0.825019
H	5.261657	3.264943	-0.309988
H	5.504488	3.564222	1.409486

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	1.808435
S1	P5	2.101981
S2	C11	1.810999
S2	P6	2.091158
S3	P5	1.921442
S4	P6	1.926782
P5	O8	1.598506
P5	O7	1.588751
P6	O9	1.593473
P6	O10	1.598288
O7	C12	1.442783
O8	C13	1.444436
O9	C14	1.443008
O10	C15	1.444197
C11	H21	1.090137
C11	H20	1.091118
C12	H22	1.091960
C12	C16	1.506436
C12	H23	1.091029
C13	H24	1.089367
C13	C17	1.506981
C13	H25	1.092871
C14	H26	1.091668
C14	C18	1.507931
C14	H27	1.088982
C15	H28	1.089588
C15	H29	1.092620
C15	C19	1.507466
C16	H30	1.090462
C16	H31	1.090304
C16	H32	1.089622
C17	H35	1.090325
C17	H34	1.089704
C17	H33	1.090651
C18	H37	1.090210
C18	H38	1.090589
C18	H36	1.090863
C19	H40	1.090470
C19	H39	1.089941
C19	H41	1.090737

Solvation input


CPCM Dielectric	-0.02219240Eh
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	-2932.92972342	Eh
Nuclear Repulsion	2715.92816568	Eh
Electronic Energy	-5648.85788910	Eh
One Electron Energy	-9454.66241425	Eh
Two Electron Energy	3805.80452515	Eh
Potential Energy	-5858.68106023	Eh
Kinetic Energy	2925.75133682	Eh
Virial Ratio	2.00245352
Dispersion correction	-0.022982189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87028	-8.61923	1.25105
y	-0.30964	-0.34383	-0.65347
z	-16.55348	15.06599	-1.48749
μ [Debye]			5.21209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92972342	Eh
Final Single Point Energy	-2932.95270561
CPCM Dielectric	-0.0221924	Eh
Nuclear Repulsion	2715.92816568	Eh
Dispersion correction	-0.022982189	Eh

Report data

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