Ethion_CONF105_octanol

Title:	Ethion_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384161
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_CONF105_octanol
S	-0.832036	1.250547	1.311906
S	1.022690	-1.200102	1.056957
S	-2.929182	-1.445172	1.294461
S	3.148616	1.469342	1.110403
P	-2.261964	0.081264	0.323509
P	2.294334	0.115655	0.039968
O	-3.247905	1.304082	0.038669
O	-1.685685	-0.236255	-1.133845
O	3.240309	-0.922961	-0.723707
O	1.352550	0.613613	-1.143408
C	0.140599	-0.035807	2.130557
C	-4.454109	1.118973	-0.738232
C	-1.435349	-1.555625	-1.653781
C	4.540036	-1.324251	-0.248265
C	1.522723	1.869567	-1.825033
C	-5.660633	0.998109	0.157855
C	-2.591623	-2.030864	-2.496967
C	4.464812	-2.349883	0.854908
C	2.674721	1.839435	-2.798285
H	0.850382	0.490844	2.768819
H	-0.500716	-0.645465	2.767996
H	-4.524788	1.997995	-1.377793
H	-4.366023	0.248483	-1.392604
H	-0.524906	-1.467874	-2.245206
H	-1.237247	-2.252230	-0.838722
H	5.038574	-1.734544	-1.125359
H	5.097564	-0.441741	0.071850
H	0.577327	2.030737	-2.340991
H	1.644436	2.669092	-1.091747
H	-6.556285	0.926236	-0.460434
H	-5.611588	0.105850	0.781045
H	-5.769983	1.869859	0.803143
H	-2.340599	-2.998086	-2.934934
H	-3.494650	-2.162543	-1.900430
H	-2.806552	-1.341702	-3.314000
H	3.886583	-3.223992	0.554432
H	5.475907	-2.685076	1.090076
H	4.033015	-1.941786	1.768847
H	3.636138	1.743728	-2.292230
H	2.574518	1.022742	-3.513808
H	2.691089	2.774362	-3.359835

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	1.808567
S1	P5	2.094957
S2	C11	1.812811
S2	P6	2.093457
S3	P5	1.928195
S4	P6	1.925642
P5	O7	1.596401
P5	O8	1.598999
P6	O9	1.598997
P6	O10	1.592262
O7	C12	1.446640
O8	C13	1.440048
O9	C14	1.440961
O10	C15	1.439094
C11	H20	1.090198
C11	H21	1.090549
C12	H23	1.092573
C12	H22	1.089364
C12	C16	1.507740
C13	H25	1.090332
C13	C17	1.507907
C13	H24	1.089215
C14	H27	1.091849
C14	H26	1.089116
C14	C18	1.508168
C15	H29	1.091679
C15	C19	1.508385
C15	H28	1.089019
C16	H31	1.089448
C16	H32	1.090093
C16	H30	1.090706
C17	H33	1.091030
C17	H35	1.090267
C17	H34	1.090254
C18	H36	1.090276
C18	H37	1.090858
C18	H38	1.090081
C19	H39	1.090676
C19	H41	1.090731
C19	H40	1.090413

Solvation input


CPCM Dielectric	-0.02074570Eh
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	-2932.92584074	Eh
Nuclear Repulsion	2755.48427798	Eh
Electronic Energy	-5688.41011873	Eh
One Electron Energy	-9534.24814488	Eh
Two Electron Energy	3845.83802615	Eh
Potential Energy	-5858.67868330	Eh
Kinetic Energy	2925.75284255	Eh
Virial Ratio	2.00245168
Dispersion correction	-0.023425974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98231	2.20607	0.22376
y	-4.76981	4.37687	-0.39294
z	-17.96521	16.04323	-1.92198
μ [Debye]			5.01867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92584074	Eh
Final Single Point Energy	-2932.94926672
CPCM Dielectric	-0.0207457	Eh
Nuclear Repulsion	2755.48427798	Eh
Dispersion correction	-0.023425974	Eh

Report data

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