Ethion_CONF3_octanol

Title:	Ethion_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384128
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_CONF3_octanol
S	-0.494698	-1.553528	0.958300
S	0.375391	1.407252	1.112306
S	-3.409743	0.231467	0.970340
S	3.289647	-0.363535	1.181344
P	-2.189202	-0.857442	-0.048242
P	2.109821	0.751601	0.145391
O	-1.536515	-0.202399	-1.342422
O	-2.774433	-2.222011	-0.644701
O	1.525713	0.132473	-1.199424
O	2.696532	2.140759	-0.386557
C	-0.097352	-0.110560	1.981058
C	-2.295816	0.611307	-2.259764
C	-3.856789	-2.953720	-0.040918
C	2.149555	-0.953284	-1.905041
C	3.728529	2.878138	0.294249
C	-1.796792	2.032743	-2.221140
C	-3.439792	-3.699071	1.203210
C	3.384081	-0.514527	-2.653787
C	3.218001	3.615723	1.507818
H	-0.954486	0.155007	2.600074
H	0.710700	-0.429784	2.639744
H	-2.153182	0.169184	-3.245731
H	-3.361935	0.568542	-2.028356
H	-4.681490	-2.270133	0.170100
H	-4.185904	-3.646277	-0.814674
H	2.378764	-1.759671	-1.205613
H	1.383458	-1.314468	-2.589725
H	4.542051	2.200340	0.561397
H	4.107053	3.575779	-0.451852
H	-1.976924	2.490947	-1.249481
H	-0.730203	2.086325	-2.439528
H	-2.323939	2.619101	-2.973792
H	-3.168547	-3.023601	2.014719
H	-4.279794	-4.304253	1.546419
H	-2.601961	-4.369037	1.010282
H	3.767662	-1.355522	-3.232797
H	3.165552	0.298001	-3.346936
H	4.176921	-0.193573	-1.977114
H	2.392223	4.281624	1.256894
H	2.891774	2.935492	2.294597
H	4.027014	4.224194	1.913589

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	1.812753
S1	P5	2.090217
S2	C11	1.811621
S2	P6	2.091184
S3	P5	1.926902
S4	P6	1.925803
P5	O7	1.590592
P5	O8	1.600096
P6	O10	1.599049
P6	O9	1.591549
O7	C12	1.442280
O8	C13	1.439252
O9	C14	1.437339
O10	C15	1.439529
C11	H21	1.090284
C11	H20	1.090131
C12	C16	1.506983
C12	H22	1.089930
C12	H23	1.091782
C13	H24	1.091765
C13	H25	1.089335
C13	C17	1.509069
C14	H26	1.091786
C14	C18	1.509034
C14	H27	1.089105
C15	H29	1.089335
C15	H28	1.092061
C15	C19	1.509112
C16	H30	1.089275
C16	H31	1.090035
C16	H32	1.090039
C17	H33	1.090129
C17	H34	1.090707
C17	H35	1.089971
C18	H38	1.090639
C18	H36	1.090715
C18	H37	1.090143
C19	H41	1.090591
C19	H39	1.090090
C19	H40	1.090027

Solvation input


CPCM Dielectric	-0.02022463Eh
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	-2932.92577984	Eh
Nuclear Repulsion	2767.51995879	Eh
Electronic Energy	-5700.44573863	Eh
One Electron Energy	-9558.70215154	Eh
Two Electron Energy	3858.25641290	Eh
Potential Energy	-5858.71394488	Eh
Kinetic Energy	2925.78816503	Eh
Virial Ratio	2.00243955
Dispersion correction	-0.023406673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.83553	-2.86251	-0.02698
y	2.89451	-2.99210	-0.09759
z	-10.31495	9.22939	-1.08556
μ [Debye]			2.77125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92577984	Eh
Final Single Point Energy	-2932.94918652
CPCM Dielectric	-0.02022463	Eh
Nuclear Repulsion	2767.51995879	Eh
Dispersion correction	-0.023406673	Eh

Report data

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