Ethion_CONF174_octanol

Title:	Ethion_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384149
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_CONF174_octanol
S	-0.847136	-1.414187	-0.072845
S	0.410980	1.085241	1.198783
S	-3.606732	-0.203425	1.513372
S	3.238129	-0.798765	1.012633
P	-2.860828	-0.789294	-0.162291
P	2.250757	0.687806	0.286613
O	-2.956610	0.229841	-1.384734
O	-3.537582	-2.027319	-0.902983
O	1.875841	0.603469	-1.259830
O	2.916268	2.137975	0.380924
C	-0.227633	-0.596030	1.416467
C	-2.526995	1.600966	-1.259625
C	-4.214046	-3.086901	-0.196052
C	2.722676	-0.053045	-2.227800
C	3.654407	2.563318	1.547373
C	-1.538868	1.925687	-2.348894
C	-3.270015	-4.039696	0.494110
C	3.989665	0.715602	-2.509821
C	5.137462	2.513246	1.281776
H	-1.020925	-0.534898	2.163003
H	0.559937	-1.233895	1.819545
H	-3.421267	2.219788	-1.337564
H	-2.089645	1.786256	-0.275863
H	-4.920608	-2.652509	0.513984
H	-4.787983	-3.601033	-0.965277
H	2.941698	-1.066187	-1.884936
H	2.105264	-0.127596	-3.121253
H	3.323288	3.581105	1.751206
H	3.391862	1.951284	2.413432
H	-1.962922	1.760470	-3.339673
H	-1.262718	2.978193	-2.275912
H	-0.628586	1.334730	-2.254694
H	-3.852370	-4.867435	0.901266
H	-2.537131	-4.456281	-0.196831
H	-2.740681	-3.571703	1.324090
H	4.524612	0.224225	-3.323606
H	3.779586	1.739634	-2.818785
H	4.658421	0.740361	-1.648698
H	5.408935	3.114112	0.413394
H	5.668756	2.916014	2.145150
H	5.482715	1.491562	1.123971

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	1.808650
S1	P5	2.110319
S2	C11	1.811597
S2	P6	2.091599
S3	P5	1.925477
S4	P6	1.926630
P5	O8	1.593526
P5	O7	1.594421
P6	O9	1.593474
P6	O10	1.598371
O7	C12	1.442292
O8	C13	1.442244
O9	C14	1.443990
O10	C15	1.444427
C11	H21	1.090693
C11	H20	1.091039
C12	H23	1.092426
C12	H22	1.090292
C12	C16	1.506103
C13	H25	1.088780
C13	C17	1.508422
C13	H24	1.091823
C14	H26	1.091780
C14	H27	1.088583
C14	C18	1.508514
C15	C19	1.507482
C15	H28	1.089531
C15	H29	1.092508
C16	H31	1.090575
C16	H30	1.090303
C16	H32	1.089365
C17	H35	1.089990
C17	H33	1.090901
C17	H34	1.089982
C18	H38	1.090587
C18	H36	1.090810
C18	H37	1.090061
C19	H40	1.090830
C19	H39	1.090332
C19	H41	1.089927

Solvation input


CPCM Dielectric	-0.01974357Eh
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	-2932.92632554	Eh
Nuclear Repulsion	2687.72370644	Eh
Electronic Energy	-5620.65003198	Eh
One Electron Energy	-9398.29726860	Eh
Two Electron Energy	3777.64723662	Eh
Potential Energy	-5858.67370208	Eh
Kinetic Energy	2925.74737654	Eh
Virial Ratio	2.00245371
Dispersion correction	-0.022481609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.08952	-12.22070	0.86882
y	4.05097	-3.65647	0.39450
z	-9.35433	8.75266	-0.60167
μ [Debye]			2.86727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92632554	Eh
Final Single Point Energy	-2932.94880715
CPCM Dielectric	-0.01974357	Eh
Nuclear Repulsion	2687.72370644	Eh
Dispersion correction	-0.022481609	Eh

Report data

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