Ethion_CONF116_octanol

Title:	Ethion_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384158
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_CONF116_octanol
S	-0.613218	-1.598629	0.664763
S	0.768776	1.123903	1.035755
S	-3.348141	0.310918	1.384695
S	3.383592	-1.044591	1.214888
P	-2.355707	-0.631722	0.027721
P	2.497251	0.299001	0.165506
O	-1.823201	0.236561	-1.199860
O	-3.098813	-1.829061	-0.728382
O	2.112143	-0.237737	-1.279024
O	3.296792	1.641463	-0.175977
C	0.057663	-0.356047	1.799165
C	-2.456868	1.458136	-1.630729
C	-4.133510	-2.630692	-0.122560
C	1.471241	0.563101	-2.296176
C	3.965086	2.422683	0.835900
C	-3.762264	1.212542	-2.344888
C	-3.589091	-3.664084	0.831176
C	2.460652	0.963726	-3.360733
C	5.122483	3.141987	0.194535
H	-0.726266	-0.008729	2.473121
H	0.815093	-0.865194	2.395804
H	-2.592226	2.117297	-0.770946
H	-1.730121	1.922307	-2.296602
H	-4.852738	-1.976584	0.374329
H	-4.637740	-3.105188	-0.963325
H	0.686259	-0.067394	-2.711090
H	0.992107	1.440180	-1.855602
H	3.248654	3.129181	1.259477
H	4.312452	1.769158	1.639720
H	-3.638445	0.526562	-3.182951
H	-4.527521	0.815115	-1.677090
H	-4.131898	2.159691	-2.740495
H	-2.836088	-4.293447	0.356431
H	-3.155537	-3.214451	1.724671
H	-4.408158	-4.309397	1.151797
H	2.951235	0.093742	-3.797747
H	1.929283	1.480979	-4.160857
H	3.224847	1.639205	-2.977630
H	4.792510	3.798822	-0.610800
H	5.618344	3.759121	0.944437
H	5.857213	2.441720	-0.203146

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	1.811342
S1	P5	2.092128
S2	C11	1.810726
S2	P6	2.103669
S3	P5	1.927401
S4	P6	1.921469
P5	O8	1.599224
P5	O7	1.595128
P6	O9	1.588415
P6	O10	1.599400
O7	C12	1.442022
O8	C13	1.442300
O9	C14	1.444540
O10	C15	1.442504
C11	H21	1.090371
C11	H20	1.090592
C12	H22	1.091807
C12	H23	1.089497
C12	C16	1.508111
C13	H24	1.091808
C13	H25	1.089165
C13	C17	1.507947
C14	C18	1.507553
C14	H27	1.092219
C14	H26	1.088979
C15	C19	1.506093
C15	H29	1.092650
C15	H28	1.091710
C16	H31	1.090651
C16	H30	1.090068
C16	H32	1.090975
C17	H34	1.090171
C17	H35	1.090916
C17	H33	1.090181
C18	H37	1.090918
C18	H36	1.090195
C18	H38	1.089511
C19	H40	1.090452
C19	H39	1.090357
C19	H41	1.090116

Solvation input


CPCM Dielectric	-0.02272439Eh
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	-2932.92915823	Eh
Nuclear Repulsion	2707.45348839	Eh
Electronic Energy	-5640.38264662	Eh
One Electron Energy	-9437.76910574	Eh
Two Electron Energy	3797.38645912	Eh
Potential Energy	-5858.66555902	Eh
Kinetic Energy	2925.73640079	Eh
Virial Ratio	2.00245844
Dispersion correction	-0.022272932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00836	2.03939	-0.96897
y	9.27267	-7.77946	1.49321
z	-15.04688	13.84363	-1.20325
μ [Debye]			5.46125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92915823	Eh
Final Single Point Energy	-2932.95143116
CPCM Dielectric	-0.02272439	Eh
Nuclear Repulsion	2707.45348839	Eh
Dispersion correction	-0.022272932	Eh

Report data

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