Ethion_CONF215_octanol

Title:	Ethion_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384142
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_CONF215_octanol
S	-0.968945	1.196072	1.111641
S	0.969729	-1.192359	1.115268
S	-2.935784	-1.579018	1.174736
S	2.937550	1.582087	1.173020
P	-2.285175	-0.101772	0.122380
P	2.285520	0.103377	0.123620
O	-3.362464	0.944689	-0.426760
O	-1.525657	-0.450814	-1.232204
O	3.361876	-0.944965	-0.424056
O	1.524542	0.449043	-1.230865
C	0.001315	0.004237	2.071087
C	-4.379402	1.512247	0.423194
C	-1.534611	-1.757426	-1.838350
C	4.379085	-1.510944	0.426656
C	1.535472	1.753841	-1.841036
C	-5.555383	1.896916	-0.436096
C	-2.799918	-2.003583	-2.620235
C	5.554367	-1.898768	-0.432204
C	2.801437	1.996106	-2.623099
H	0.660260	0.594019	2.708397
H	-0.658433	-0.583586	2.709399
H	-4.676693	0.786138	1.183338
H	-3.962928	2.383660	0.932445
H	-0.660506	-1.767653	-2.487702
H	-1.389446	-2.519812	-1.071308
H	4.677507	-0.782906	1.184500
H	3.962532	-2.380692	0.938674
H	0.661623	1.763179	-2.490737
H	1.391005	2.518565	-1.076209
H	-6.320989	2.354170	0.191306
H	-5.275864	2.620989	-1.201851
H	-5.995920	1.025859	-0.921737
H	-3.677564	-2.027330	-1.973225
H	-2.952376	-1.244475	-3.387868
H	-2.729592	-2.972087	-3.117276
H	5.274095	-2.624874	-1.195743
H	5.995277	-1.029419	-0.920566
H	6.320011	-2.354678	0.196132
H	2.732298	2.963178	-3.123101
H	3.678850	2.020964	-1.975824
H	2.953440	1.234537	-3.388383

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	1.811743
S1	P5	2.096544
S2	C11	1.811976
S2	P6	2.096092
S3	P5	1.926915
S4	P6	1.926906
P5	O7	1.599121
P5	O8	1.591727
P6	O10	1.591604
P6	O9	1.599222
O7	C12	1.441772
O8	C13	1.440392
O9	C14	1.441790
O10	C15	1.440460
C11	H20	1.090053
C11	H21	1.090067
C12	H23	1.091855
C12	H22	1.092445
C12	C16	1.506413
C13	H25	1.091173
C13	C17	1.507627
C13	H24	1.088955
C14	H26	1.092439
C14	H27	1.091852
C14	C18	1.506431
C15	H29	1.091162
C15	C19	1.507641
C15	H28	1.088949
C16	H30	1.090352
C16	H31	1.090318
C16	H32	1.090257
C17	H35	1.090869
C17	H34	1.090298
C17	H33	1.090618
C18	H38	1.090354
C18	H36	1.090309
C18	H37	1.090260
C19	H40	1.090613
C19	H41	1.090299
C19	H39	1.090876

Solvation input


CPCM Dielectric	-0.02012491Eh
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	-2932.92878814	Eh
Nuclear Repulsion	2730.31461830	Eh
Electronic Energy	-5663.24340645	Eh
One Electron Energy	-9484.00099670	Eh
Two Electron Energy	3820.75759026	Eh
Potential Energy	-5858.68015928	Eh
Kinetic Energy	2925.75137113	Eh
Virial Ratio	2.00245319
Dispersion correction	-0.021688705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00087	-0.00018	0.00068
y	-0.02857	0.02894	0.00037
z	-17.57336	16.73131	-0.84205
μ [Debye]			2.14031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92878814	Eh
Final Single Point Energy	-2932.95047685
CPCM Dielectric	-0.02012491	Eh
Nuclear Repulsion	2730.3146183	Eh
Dispersion correction	-0.021688705	Eh

Report data

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