Ethion_CONF38_water

Title:	Ethion_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384067
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_CONF38_water
S	-1.132271	1.110775	0.324857
S	1.064318	-0.951762	0.925961
S	-2.880504	-1.337365	1.920524
S	3.311484	1.623113	0.803792
P	-2.546741	-0.441590	0.250494
P	2.573002	0.082892	-0.087220
O	-3.774708	0.321263	-0.434535
O	-2.090777	-1.462612	-0.883198
O	3.572468	-1.122324	-0.407793
O	1.904773	0.340755	-1.510319
C	0.045648	0.424315	1.515129
C	-4.862181	0.902860	0.317227
C	-1.351324	-1.134487	-2.081371
C	4.737306	-1.424884	0.389161
C	2.358201	1.372327	-2.417996
C	-4.471514	2.166612	1.041783
C	-2.058230	-0.181775	-3.013598
C	4.393509	-2.152263	1.664538
C	1.363742	2.502639	-2.451889
H	0.683803	1.248871	1.836919
H	-0.491752	0.058931	2.390211
H	-5.629653	1.104502	-0.427490
H	-5.253848	0.158052	1.011894
H	-0.374293	-0.746997	-1.795865
H	-1.197851	-2.096237	-2.567338
H	5.358037	-2.043267	-0.256537
H	5.281722	-0.502146	0.596613
H	3.348087	1.728235	-2.128752
H	2.447906	0.891228	-3.390970
H	-5.366890	2.601893	1.486274
H	-3.762354	1.977735	1.847234
H	-4.043185	2.904389	0.363589
H	-3.053811	-0.534972	-3.280673
H	-2.140094	0.826544	-2.608328
H	-1.472592	-0.113170	-3.930950
H	3.824152	-3.060770	1.468641
H	5.319871	-2.439761	2.162367
H	3.828115	-1.527091	2.355600
H	1.291326	2.998155	-1.483915
H	1.687084	3.241372	-3.185828
H	0.372043	2.153252	-2.741049

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	1.809825
S1	P5	2.101450
S2	C11	1.810634
S2	P6	2.091213
S3	P5	1.924269
S4	P6	1.926535
P5	O8	1.592371
P5	O7	1.599723
P6	O10	1.593184
P6	O9	1.598201
O7	C12	1.444299
O8	C13	1.445709
O9	C14	1.443442
O10	C15	1.446933
C11	H20	1.091184
C11	H21	1.089987
C12	H23	1.091194
C12	H22	1.088245
C12	C16	1.508201
C13	H24	1.089152
C13	H25	1.088430
C13	C17	1.508782
C14	H27	1.091270
C14	H26	1.088407
C14	C18	1.507933
C15	H28	1.090966
C15	H29	1.089120
C15	C19	1.505889
C16	H32	1.089829
C16	H30	1.090294
C16	H31	1.089648
C17	H35	1.090511
C17	H33	1.089614
C17	H34	1.089795
C18	H37	1.090246
C18	H38	1.089989
C18	H36	1.089921
C19	H40	1.090387
C19	H41	1.090482
C19	H39	1.089841

Solvation input


CPCM Dielectric	-0.02488604Eh
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	-2932.91145833	Eh
Nuclear Repulsion	2731.43265988	Eh
Electronic Energy	-5664.34411821	Eh
One Electron Energy	-9485.72216655	Eh
Two Electron Energy	3821.37804835	Eh
Potential Energy	-5858.67646115	Eh
Kinetic Energy	2925.76500282	Eh
Virial Ratio	2.00244259
Dispersion correction	-0.023626761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14703	0.46803	0.61506
y	8.02359	-6.99356	1.03003
z	-12.21204	10.45069	-1.76135
μ [Debye]			5.41684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91145833	Eh
Final Single Point Energy	-2932.93508509
CPCM Dielectric	-0.02488604	Eh
Nuclear Repulsion	2731.43265988	Eh
Dispersion correction	-0.023626761	Eh

Report data

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