Ethion_CONF7_water

Title:	Ethion_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384061
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_CONF7_water
S	-0.472374	-1.594428	0.882281
S	0.344513	1.371948	1.183469
S	-3.422683	0.116922	1.051056
S	3.271366	-0.354314	1.104513
P	-2.195087	-0.870398	-0.057541
P	2.060907	0.790947	0.137589
O	-1.583471	-0.106274	-1.314859
O	-2.742925	-2.213026	-0.734944
O	1.457449	0.230464	-1.227101
O	2.617018	2.211846	-0.343871
C	-0.085527	-0.200631	1.975337
C	-2.289697	0.914377	-2.052493
C	-3.787946	-3.021905	-0.155061
C	2.050404	-0.853483	-1.968812
C	3.649316	2.934668	0.360464
C	-1.289447	1.915063	-2.570339
C	-3.308921	-3.845532	1.013789
C	3.279501	-0.414614	-2.724084
C	3.138800	3.613828	1.606113
H	-0.937772	0.013511	2.620265
H	0.739933	-0.537139	2.602486
H	-2.829917	0.432539	-2.868430
H	-3.019438	1.400489	-1.402860
H	-4.622541	-2.380274	0.132899
H	-4.122976	-3.661342	-0.969660
H	2.274055	-1.677850	-1.289923
H	1.266102	-1.182227	-2.648059
H	4.471174	2.254792	0.591663
H	4.011346	3.665100	-0.360347
H	-1.818340	2.674514	-3.146317
H	-0.767630	2.415259	-1.754752
H	-0.553858	1.453141	-3.228613
H	-3.045745	-3.228387	1.872844
H	-4.113590	-4.513632	1.322277
H	-2.448726	-4.460326	0.748377
H	3.063514	0.423382	-3.386585
H	4.089092	-0.130095	-2.051052
H	3.635886	-1.243281	-3.336537
H	2.844353	2.898356	2.373967
H	3.937647	4.230039	2.019599
H	2.291659	4.265193	1.391358

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	1.813034
S1	P5	2.091704
S2	C11	1.812455
S2	P6	2.092232
S3	P5	1.926339
S4	P6	1.926597
P5	O7	1.593364
P5	O8	1.600516
P6	O10	1.600005
P6	O9	1.593952
O7	C12	1.443810
O8	C13	1.443128
O9	C14	1.441066
O10	C15	1.443675
C11	H21	1.089926
C11	H20	1.090005
C12	H23	1.091261
C12	C16	1.506664
C12	H22	1.090761
C13	H24	1.091403
C13	H25	1.088438
C13	C17	1.507991
C14	H26	1.091096
C14	C18	1.507886
C14	H27	1.088384
C15	H29	1.088194
C15	H28	1.091391
C15	C19	1.507822
C16	H32	1.089857
C16	H30	1.090066
C16	H31	1.089803
C17	H35	1.090115
C17	H33	1.090002
C17	H34	1.090419
C18	H37	1.090578
C18	H38	1.090320
C18	H36	1.089860
C19	H40	1.090341
C19	H41	1.089974
C19	H39	1.090045

Solvation input


CPCM Dielectric	-0.02389664Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91183288	Eh
Nuclear Repulsion	2773.65184232	Eh
Electronic Energy	-5706.56367520	Eh
One Electron Energy	-9571.21524710	Eh
Two Electron Energy	3864.65157190	Eh
Potential Energy	-5858.68719832	Eh
Kinetic Energy	2925.77536544	Eh
Virial Ratio	2.00243917
Dispersion correction	-0.023641737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02709	-4.01527	0.01182
y	2.98531	-2.98075	0.00456
z	-11.07266	10.05798	-1.01468
μ [Debye]			2.57932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91183288	Eh
Final Single Point Energy	-2932.93547462
CPCM Dielectric	-0.02389664	Eh
Nuclear Repulsion	2773.65184232	Eh
Dispersion correction	-0.023641737	Eh

Report data

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