Ethion_CONF24_octanol

Title:	Ethion_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384137
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_CONF24_octanol
S	-1.064706	1.088227	0.958037
S	1.131329	-1.062864	0.720836
S	-3.067376	-1.679347	0.976670
S	3.030498	1.572928	1.728787
P	-2.403705	-0.176611	-0.031108
P	2.526417	0.442171	0.259026
O	-3.482899	0.884401	-0.548629
O	-1.605334	-0.513813	-1.369662
O	3.663808	-0.435315	-0.440613
O	1.930311	1.279235	-0.953040
C	-0.006960	-0.132925	1.777921
C	-4.716992	1.157885	0.145875
C	-1.860699	-1.691575	-2.159802
C	4.823539	-0.944634	0.248658
C	1.515736	0.712382	-2.213644
C	-4.522809	1.995703	1.385358
C	-3.184872	-1.635597	-2.881145
C	4.512296	-2.131435	1.125376
C	2.523346	1.019237	-3.293385
H	0.558025	0.413441	2.534321
H	-0.623435	-0.872345	2.290387
H	-5.330519	1.683509	-0.584320
H	-5.213194	0.215184	0.384587
H	-1.033768	-1.727212	-2.867872
H	-1.793904	-2.575078	-1.521917
H	5.513864	-1.221239	-0.546798
H	5.280813	-0.138542	0.825651
H	1.355163	-0.363995	-2.121775
H	0.553960	1.170677	-2.439784
H	-5.503158	2.252771	1.789161
H	-3.977792	1.461974	2.163962
H	-3.999189	2.926596	1.166919
H	-4.030191	-1.682336	-2.193872
H	-3.275025	-0.733610	-3.486831
H	-3.257984	-2.494699	-3.549358
H	3.895985	-1.861571	1.982784
H	4.011257	-2.923581	0.568625
H	5.449985	-2.536395	1.508363
H	2.697110	2.091661	-3.384660
H	3.478106	0.525460	-3.115051
H	2.136403	0.663737	-4.249308

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	1.811698
S1	P5	2.090727
S2	C11	1.810502
S2	P6	2.103490
S3	P5	1.927250
S4	P6	1.921694
P5	O7	1.599448
P5	O8	1.594625
P6	O10	1.589063
P6	O9	1.597853
O7	C12	1.442260
O8	C13	1.441061
O9	C14	1.442039
O10	C15	1.443024
C11	H20	1.090809
C11	H21	1.090598
C12	H22	1.088981
C12	H23	1.091735
C12	C16	1.508630
C13	H25	1.091758
C13	C17	1.508941
C13	H24	1.089242
C14	H26	1.088949
C14	H27	1.091698
C14	C18	1.507980
C15	H29	1.089122
C15	C19	1.508403
C15	H28	1.092159
C16	H32	1.090163
C16	H30	1.090974
C16	H31	1.090016
C17	H35	1.090830
C17	H34	1.090213
C17	H33	1.090455
C18	H36	1.089869
C18	H38	1.090840
C18	H37	1.090187
C19	H39	1.090238
C19	H41	1.090823
C19	H40	1.089580

Solvation input


CPCM Dielectric	-0.02199484Eh
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	-2932.92747606	Eh
Nuclear Repulsion	2721.01716168	Eh
Electronic Energy	-5653.94463774	Eh
One Electron Energy	-9464.96327129	Eh
Two Electron Energy	3811.01863356	Eh
Potential Energy	-5858.67381836	Eh
Kinetic Energy	2925.74634230	Eh
Virial Ratio	2.00245446
Dispersion correction	-0.022807829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95468	2.55410	-0.40057
y	-5.56202	4.45648	-1.10554
z	-14.75951	13.03915	-1.72035
μ [Debye]			5.29663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92747606	Eh
Final Single Point Energy	-2932.95028389
CPCM Dielectric	-0.02199484	Eh
Nuclear Repulsion	2721.01716168	Eh
Dispersion correction	-0.022807829	Eh

Report data

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