Ethion_CONF258_octanol

Title:	Ethion_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384133
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_CONF258_octanol
S	-0.946793	1.224376	0.998782
S	0.919735	-1.222306	1.069366
S	-3.118685	-1.404612	0.947511
S	2.925488	1.510730	1.334818
P	-2.304033	0.028928	-0.049028
P	2.331636	0.060950	0.212588
O	-3.286344	1.145336	-0.642717
O	-1.462673	-0.373587	-1.340169
O	3.430252	-1.005839	-0.253351
O	1.683747	0.447610	-1.189729
C	-0.091780	-0.031252	1.985218
C	-4.552790	1.486187	-0.045668
C	-1.870737	-1.445143	-2.219686
C	4.332111	-1.620898	0.689708
C	1.959962	1.677184	-1.894601
C	-4.406280	2.356644	1.176050
C	-0.931938	-2.614981	-2.082199
C	5.579315	-2.038288	-0.042470
C	0.758045	2.040678	-2.725622
H	0.528639	0.518136	2.693314
H	-0.815931	-0.618821	2.549892
H	-5.095674	2.008444	-0.832371
H	-5.099955	0.570902	0.188494
H	-2.900341	-1.745137	-2.013698
H	-1.843542	-1.030198	-3.227308
H	4.571218	-0.915841	1.489637
H	3.832994	-2.482725	1.137938
H	2.187851	2.469259	-1.179350
H	2.841005	1.519878	-2.519103
H	-5.398505	2.666770	1.506679
H	-3.934562	1.827683	2.004386
H	-3.830399	3.257676	0.963192
H	-1.202588	-3.380487	-2.810611
H	0.100829	-2.321048	-2.271192
H	-0.990431	-3.058872	-1.088868
H	6.105890	-1.179052	-0.457873
H	6.251105	-2.536316	0.657237
H	5.359015	-2.738568	-0.848490
H	0.987542	2.945573	-3.289978
H	0.502820	1.259614	-3.442121
H	-0.112640	2.247989	-2.104074

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	1.811272
S1	P5	2.090240
S2	C11	1.811231
S2	P6	2.091478
S3	P5	1.926599
S4	P6	1.927154
P5	O8	1.592781
P5	O7	1.601177
P6	O10	1.592407
P6	O9	1.600655
O7	C12	1.441018
O8	C13	1.445095
O9	C14	1.442570
O10	C15	1.443950
C11	H20	1.090021
C11	H21	1.090178
C12	H23	1.091773
C12	H22	1.089209
C12	C16	1.507234
C13	H25	1.090056
C13	H24	1.092022
C13	C17	1.506243
C14	H26	1.092778
C14	H27	1.092142
C14	C18	1.505263
C15	H28	1.091284
C15	H29	1.091322
C15	C19	1.505765
C16	H32	1.090324
C16	H31	1.090164
C16	H30	1.090873
C17	H33	1.090796
C17	H35	1.089572
C17	H34	1.090286
C18	H37	1.090378
C18	H38	1.090226
C18	H36	1.090013
C19	H39	1.090872
C19	H40	1.090216
C19	H41	1.089675

Solvation input


CPCM Dielectric	-0.02084863Eh
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	-2932.92738659	Eh
Nuclear Repulsion	2756.30505775	Eh
Electronic Energy	-5689.23244434	Eh
One Electron Energy	-9536.20485501	Eh
Two Electron Energy	3846.97241066	Eh
Potential Energy	-5858.68289429	Eh
Kinetic Energy	2925.75550770	Eh
Virial Ratio	2.00245129
Dispersion correction	-0.023071776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36664	-1.55809	-0.19146
y	-1.07716	0.99999	-0.07717
z	-13.14171	12.11952	-1.02219
μ [Debye]			2.65066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92738659	Eh
Final Single Point Energy	-2932.95045837
CPCM Dielectric	-0.02084863	Eh
Nuclear Repulsion	2756.30505775	Eh
Dispersion correction	-0.023071776	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License