Ethion_CONF91_octanol

Title:	Ethion_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384113
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_CONF91_octanol
S	-0.841480	1.345227	0.691096
S	1.193770	-0.946348	0.806373
S	-2.744310	-1.452571	1.067747
S	3.446847	1.472689	1.612577
P	-2.260763	0.017160	-0.080731
P	2.778677	0.311178	0.235363
O	-3.405893	1.053194	-0.491497
O	-1.677428	-0.364962	-1.515493
O	3.762392	-0.781171	-0.389741
O	2.292476	1.138007	-1.035328
C	0.156496	0.229629	1.708701
C	-4.326647	1.581638	0.487511
C	-2.069920	-1.574532	-2.201405
C	4.913086	-1.310566	0.299381
C	1.774574	0.528864	-2.236810
C	-5.669007	0.905022	0.374702
C	-3.496082	-1.533388	-2.690889
C	4.544274	-2.369995	1.306894
C	0.953115	1.554632	-2.972182
H	0.774764	0.861208	2.349275
H	-0.495351	-0.360826	2.352635
H	-3.921361	1.475819	1.496892
H	-4.402821	2.647825	0.276652
H	-1.374612	-1.651383	-3.035640
H	-1.901418	-2.429644	-1.544032
H	5.540977	-1.722494	-0.489218
H	5.460657	-0.491981	0.770238
H	2.615129	0.190694	-2.844925
H	1.166936	-0.342950	-1.984638
H	-6.364402	1.371558	1.073761
H	-6.085242	1.006656	-0.627924
H	-5.605890	-0.154454	0.622143
H	-4.215470	-1.520868	-1.871275
H	-3.678385	-0.669320	-3.329909
H	-3.690159	-2.431454	-3.278849
H	3.970689	-1.963699	2.140454
H	3.973608	-3.179249	0.850871
H	5.460244	-2.797964	1.716477
H	0.565549	1.109076	-3.888900
H	0.104649	1.892381	-2.377800
H	1.550053	2.423309	-3.251238

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	2.091373
S1	C11	1.809982
S2	P6	2.102226
S2	C11	1.809159
S3	P5	1.926896
S4	P6	1.921530
P5	O7	1.597942
P5	O8	1.595255
P6	O10	1.592072
P6	O9	1.597397
O7	C12	1.444125
O8	C13	1.444848
O9	C14	1.441959
O10	C15	1.443204
C11	H20	1.091550
C11	H21	1.090042
C12	C16	1.507470
C12	H22	1.092842
C12	H23	1.089504
C13	C17	1.508385
C13	H24	1.088718
C13	H25	1.091672
C14	H27	1.091614
C14	H26	1.088954
C14	C18	1.507811
C15	H28	1.091190
C15	C19	1.505911
C15	H29	1.092188
C16	H32	1.089817
C16	H30	1.090832
C16	H31	1.090339
C17	H33	1.090616
C17	H34	1.090043
C17	H35	1.090819
C18	H38	1.090833
C18	H36	1.090366
C18	H37	1.090187
C19	H40	1.089614
C19	H41	1.090324
C19	H39	1.090458

Solvation input


CPCM Dielectric	-0.02139332Eh
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	-2932.92915322	Eh
Nuclear Repulsion	2715.82069504	Eh
Electronic Energy	-5648.74984826	Eh
One Electron Energy	-9454.51292026	Eh
Two Electron Energy	3805.76307200	Eh
Potential Energy	-5858.68094352	Eh
Kinetic Energy	2925.75179030	Eh
Virial Ratio	2.00245317
Dispersion correction	-0.023001138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16508	10.41743	-0.74765
y	-7.08280	6.06068	-1.02212
z	-14.15137	12.70153	-1.44983
μ [Debye]			4.89303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92915322	Eh
Final Single Point Energy	-2932.95215436
CPCM Dielectric	-0.02139332	Eh
Nuclear Repulsion	2715.82069504	Eh
Dispersion correction	-0.023001138	Eh

Report data

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