Ethion_CONF178_water

Title:	Ethion_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384096
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_CONF178_water
S	-0.993343	1.395999	0.876371
S	1.084781	-0.776865	1.555862
S	-2.791464	-1.470031	1.289829
S	3.000050	2.016629	1.206560
P	-2.100886	-0.170322	0.049111
P	2.396970	0.382609	0.394726
O	-3.157916	0.665488	-0.813734
O	-1.119533	-0.718326	-1.082678
O	3.562181	-0.681259	0.150953
O	1.679927	0.505134	-1.025777
C	-0.052164	0.503675	2.141027
C	-4.519720	0.886155	-0.386155
C	-1.242851	-2.049920	-1.624800
C	3.390109	-1.847310	-0.694056
C	1.424454	1.737483	-1.725176
C	-4.626834	1.878159	0.743948
C	-2.466025	-2.211820	-2.492374
C	4.557904	-2.766492	-0.461596
C	2.545433	2.057601	-2.678390
H	0.495148	1.265273	2.696032
H	-0.734540	0.004128	2.828493
H	-5.028605	1.253574	-1.275323
H	-4.969184	-0.070076	-0.113499
H	-0.331345	-2.195115	-2.201762
H	-1.241016	-2.771810	-0.806142
H	2.451011	-2.352483	-0.455089
H	3.346335	-1.527339	-1.735153
H	0.485909	1.579320	-2.253918
H	1.273322	2.546548	-1.010016
H	-5.682319	2.062509	0.946508
H	-4.176197	1.503847	1.663206
H	-4.164377	2.831610	0.489660
H	-2.447016	-3.202744	-2.946906
H	-3.390717	-2.133459	-1.919277
H	-2.488679	-1.475961	-3.295944
H	4.598650	-3.113237	0.570397
H	4.451264	-3.639651	-1.104818
H	5.502820	-2.283334	-0.709239
H	3.480705	2.240872	-2.149058
H	2.701989	1.255893	-3.400063
H	2.293843	2.961834	-3.233540

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	1.811468
S1	P5	2.089108
S2	C11	1.809653
S2	P6	2.101061
S3	P5	1.924973
S4	P6	1.921666
P5	O8	1.595089
P5	O7	1.600123
P6	O10	1.595930
P6	O9	1.596545
O7	C12	1.444309
O8	C13	1.442999
O9	C14	1.450284
O10	C15	1.439830
C11	H20	1.089776
C11	H21	1.089859
C12	H23	1.091209
C12	C16	1.507540
C12	H22	1.088384
C13	H25	1.091480
C13	C17	1.508327
C13	H24	1.088490
C14	H26	1.092799
C14	H27	1.090037
C14	C18	1.504220
C15	H29	1.090358
C15	C19	1.505884
C15	H28	1.088784
C16	H30	1.090442
C16	H31	1.090054
C16	H32	1.089770
C17	H33	1.090363
C17	H35	1.089829
C17	H34	1.090704
C18	H37	1.089731
C18	H38	1.089787
C18	H36	1.089450
C19	H39	1.090190
C19	H40	1.089980
C19	H41	1.090471

Solvation input


CPCM Dielectric	-0.02659407Eh
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	-2932.91096789	Eh
Nuclear Repulsion	2769.93234655	Eh
Electronic Energy	-5702.84331443	Eh
One Electron Energy	-9562.96535757	Eh
Two Electron Energy	3860.12204314	Eh
Potential Energy	-5858.69182349	Eh
Kinetic Energy	2925.78085561	Eh
Virial Ratio	2.00243699
Dispersion correction	-0.023440763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52700	3.22230	-1.30470
y	-5.80747	4.99540	-0.81208
z	-19.85340	17.69227	-2.16113
μ [Debye]			6.74040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91096789	Eh
Final Single Point Energy	-2932.93440865
CPCM Dielectric	-0.02659407	Eh
Nuclear Repulsion	2769.93234655	Eh
Dispersion correction	-0.023440763	Eh

Report data

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