Ethion_CONF117_octanol

Title:	Ethion_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384157
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_CONF117_octanol
S	-0.946668	1.195191	1.028219
S	1.000069	-1.187465	1.134493
S	-3.075406	-1.475674	1.057921
S	2.956718	1.587009	1.324522
P	-2.226678	-0.105727	0.001322
P	2.381016	0.105669	0.234177
O	-3.174818	0.948428	-0.738418
O	-1.304825	-0.591367	-1.202668
O	3.490657	-0.954849	-0.217881
O	1.730263	0.450163	-1.175908
C	-0.029460	0.000597	2.034568
C	-4.468244	1.349261	-0.244622
C	-1.444270	-1.868883	-1.850951
C	4.397573	-1.548303	0.733190
C	1.861193	1.718022	-1.851155
C	-4.375491	2.358222	0.872041
C	-2.626004	-1.908396	-2.787533
C	5.626458	-2.010949	-0.004224
C	0.615987	1.972115	-2.660314
H	0.586960	0.589133	2.714569
H	-0.723120	-0.593051	2.630538
H	-4.972797	1.774332	-1.110999
H	-5.027140	0.464983	0.068008
H	-0.509508	-2.004192	-2.392833
H	-1.510426	-2.655573	-1.097160
H	4.659768	-0.817168	1.501481
H	3.896081	-2.386108	1.222132
H	2.014343	2.512980	-1.119364
H	2.744942	1.671140	-2.489709
H	-3.943360	1.932745	1.777976
H	-3.788717	3.229586	0.579999
H	-5.381169	2.702064	1.117621
H	-3.574042	-1.834988	-2.253346
H	-2.579423	-1.108081	-3.526688
H	-2.623211	-2.858284	-3.323739
H	6.151851	-1.176327	-0.468781
H	6.308158	-2.483583	0.703492
H	5.383074	-2.744450	-0.773306
H	0.427823	1.178253	-3.383646
H	-0.261942	2.085798	-2.025278
H	0.747742	2.901205	-3.216427

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	P5	2.094118
S1	C11	1.811371
S2	P6	2.095180
S2	C11	1.811507
S3	P5	1.927043
S4	P6	1.927344
P5	O7	1.599196
P5	O8	1.592247
P6	O10	1.590753
P6	O9	1.600112
O7	C12	1.441337
O8	C13	1.439362
O9	C14	1.441950
O10	C15	1.442417
C11	H20	1.090298
C11	H21	1.090304
C12	H22	1.088976
C12	H23	1.091810
C12	C16	1.507827
C13	H25	1.091540
C13	H24	1.088910
C13	C17	1.508391
C14	H27	1.092005
C14	H26	1.092509
C14	C18	1.505981
C15	H28	1.091298
C15	H29	1.091312
C15	C19	1.506599
C16	H31	1.090352
C16	H30	1.090177
C16	H32	1.090837
C17	H35	1.090785
C17	H33	1.090651
C17	H34	1.090424
C18	H36	1.090158
C18	H37	1.090394
C18	H38	1.090297
C19	H40	1.089474
C19	H41	1.090793
C19	H39	1.090336

Solvation input


CPCM Dielectric	-0.02053402Eh
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	-2932.92739033	Eh
Nuclear Repulsion	2752.96587541	Eh
Electronic Energy	-5685.89326573	Eh
One Electron Energy	-9529.39951619	Eh
Two Electron Energy	3843.50625046	Eh
Potential Energy	-5858.67845517	Eh
Kinetic Energy	2925.75106485	Eh
Virial Ratio	2.00245281
Dispersion correction	-0.022892153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33133	2.14349	-0.18785
y	0.22529	-0.36470	-0.13941
z	-15.09562	14.07497	-1.02065
μ [Debye]			2.66155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92739033	Eh
Final Single Point Energy	-2932.95028248
CPCM Dielectric	-0.02053402	Eh
Nuclear Repulsion	2752.96587541	Eh
Dispersion correction	-0.022892153	Eh

Report data

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