Ethion_CONF89_water

Title:	Ethion_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384055
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_CONF89_water
S	-0.870156	1.184399	1.152695
S	1.023301	-1.247620	0.974845
S	-2.849004	-1.583713	1.162197
S	3.091573	1.469977	0.969819
P	-2.206963	-0.075817	0.150104
P	2.360658	0.001991	-0.040918
O	-3.289990	0.987053	-0.354110
O	-1.464572	-0.384994	-1.224200
O	3.407779	-1.068187	-0.606967
O	1.537080	0.357879	-1.359035
C	0.149779	-0.043512	2.008682
C	-4.283318	1.544677	0.532523
C	-1.489680	-1.673242	-1.869620
C	4.653471	-1.380937	0.050389
C	1.876797	1.482776	-2.203351
C	-5.481774	1.945460	-0.288031
C	-2.778313	-1.901948	-2.618443
C	4.471634	-2.240459	1.276673
C	0.897987	2.609422	-1.992490
H	0.864837	0.523578	2.604445
H	-0.467515	-0.634150	2.685566
H	-4.561120	0.807494	1.288691
H	-3.849612	2.406818	1.041864
H	-0.637278	-1.659899	-2.546264
H	-1.317465	-2.455963	-1.129541
H	5.238041	-1.902261	-0.705357
H	5.172911	-0.453171	0.296943
H	2.900084	1.811377	-2.014102
H	1.833284	1.106324	-3.224470
H	-5.935780	1.083766	-0.777196
H	-6.228861	2.390693	0.368863
H	-5.221834	2.683699	-1.046506
H	-2.960703	-1.117382	-3.352674
H	-2.715474	-2.851005	-3.151427
H	-3.633501	-1.956383	-1.944407
H	3.915758	-3.150774	1.052532
H	5.455580	-2.532214	1.644909
H	3.963377	-1.708190	2.080323
H	1.123459	3.414122	-2.692790
H	-0.126880	2.284163	-2.171419
H	0.963943	3.009179	-0.981500

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	P5	2.092937
S1	C11	1.811283
S2	P6	2.093281
S2	C11	1.811556
S3	P5	1.926214
S4	P6	1.926346
P5	O7	1.599022
P5	O8	1.592308
P6	O10	1.594481
P6	O9	1.600673
O7	C12	1.443525
O8	C13	1.441104
O9	C14	1.442802
O10	C15	1.446952
C11	H20	1.089877
C11	H21	1.089989
C12	H23	1.091245
C12	H22	1.091972
C12	C16	1.506729
C13	H25	1.090884
C13	C17	1.507852
C13	H24	1.088400
C14	H27	1.091493
C14	H26	1.088418
C14	C18	1.508514
C15	C19	1.507270
C15	H28	1.091288
C15	H29	1.089171
C16	H31	1.089900
C16	H32	1.089885
C16	H30	1.089918
C17	H34	1.090289
C17	H33	1.089911
C17	H35	1.090245
C18	H36	1.089913
C18	H37	1.090352
C18	H38	1.089720
C19	H40	1.090028
C19	H41	1.089154
C19	H39	1.090321

Solvation input


CPCM Dielectric	-0.02381206Eh
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	-2932.91254164	Eh
Nuclear Repulsion	2760.63421427	Eh
Electronic Energy	-5693.54675592	Eh
One Electron Energy	-9545.07486105	Eh
Two Electron Energy	3851.52810513	Eh
Potential Energy	-5858.68461738	Eh
Kinetic Energy	2925.77207574	Eh
Virial Ratio	2.00244054
Dispersion correction	-0.023095062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51625	5.76329	0.24704
y	1.31997	-1.26778	0.05220
z	-12.61125	11.73250	-0.87875
μ [Debye]			2.32397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91254164	Eh
Final Single Point Energy	-2932.9356367
CPCM Dielectric	-0.02381206	Eh
Nuclear Repulsion	2760.63421427	Eh
Dispersion correction	-0.023095062	Eh

Report data

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