Ethion_CONF64_octanol

Title:	Ethion_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384123
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_CONF64_octanol
S	-1.095676	1.174962	0.952032
S	1.012090	-1.061253	0.747440
S	-3.181575	-1.535188	0.962287
S	3.179799	1.361836	1.762008
P	-2.486724	-0.037042	-0.031794
P	2.492594	0.353268	0.278157
O	-3.550805	1.055310	-0.519313
O	-1.720367	-0.367590	-1.389356
O	3.494796	-0.599601	-0.525053
O	1.903294	1.308584	-0.849199
C	-0.087380	-0.075025	1.792209
C	-4.775495	1.333887	0.189478
C	-2.227380	-1.350029	-2.323478
C	4.696549	-1.159021	0.043719
C	1.427582	0.850524	-2.134340
C	-4.555417	2.126434	1.453828
C	-1.352949	-2.576465	-2.314809
C	4.420050	-2.365871	0.904260
C	2.438728	1.147100	-3.213612
H	0.494143	0.457192	2.547036
H	-0.735136	-0.783264	2.311524
H	-5.380027	1.895898	-0.520777
H	-5.291480	0.395292	0.400619
H	-3.263251	-1.607879	-2.090967
H	-2.219735	-0.864080	-3.299385
H	5.310546	-1.425202	-0.815482
H	5.224512	-0.386472	0.606632
H	1.186141	-0.214348	-2.103228
H	0.499688	1.392481	-2.313060
H	-5.527004	2.393848	1.871671
H	-4.019730	1.553966	2.211505
H	-4.009653	3.050809	1.262641
H	-0.315373	-2.330298	-2.544810
H	-1.386760	-3.085333	-1.351374
H	-1.706222	-3.273558	-3.076079
H	3.861435	-2.110168	1.805191
H	3.872179	-3.134295	0.357814
H	5.371962	-2.795955	1.219233
H	3.359546	0.578599	-3.082305
H	2.013030	0.874422	-4.180639
H	2.686674	2.208997	-3.248560

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	1.812464
S1	P5	2.090905
S2	C11	1.809150
S2	P6	2.100711
S3	P5	1.927552
S4	P6	1.921269
P5	O7	1.600992
P5	O8	1.593593
P6	O10	1.590860
P6	O9	1.599223
O7	C12	1.442170
O8	C13	1.447354
O9	C14	1.442450
O10	C15	1.444890
C11	H20	1.091415
C11	H21	1.091274
C12	H22	1.088934
C12	H23	1.091688
C12	C16	1.508359
C13	H24	1.092509
C13	H25	1.090229
C13	C17	1.506270
C14	H27	1.091993
C14	H26	1.089069
C14	C18	1.507803
C15	H29	1.089333
C15	C19	1.508377
C15	H28	1.092343
C16	H31	1.090300
C16	H30	1.090910
C16	H32	1.090358
C17	H35	1.090996
C17	H33	1.090900
C17	H34	1.090090
C18	H38	1.091016
C18	H36	1.090464
C18	H37	1.090523
C19	H41	1.091020
C19	H40	1.091198
C19	H39	1.090110

Solvation input


CPCM Dielectric	-0.02205976Eh
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	-2932.92741501	Eh
Nuclear Repulsion	2725.69725559	Eh
Electronic Energy	-5658.62467060	Eh
One Electron Energy	-9474.32226233	Eh
Two Electron Energy	3815.69759173	Eh
Potential Energy	-5858.65100101	Eh
Kinetic Energy	2925.72358599	Eh
Virial Ratio	2.00246224
Dispersion correction	-0.023224249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05662	-0.63727	-0.58065
y	-6.93175	6.03342	-0.89833
z	-14.31947	12.46567	-1.85381
μ [Debye]			5.44013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92741501	Eh
Final Single Point Energy	-2932.95063926
CPCM Dielectric	-0.02205976	Eh
Nuclear Repulsion	2725.69725559	Eh
Dispersion correction	-0.023224249	Eh

Report data

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