Ethion_CONF117_gas

Title:	Ethion_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384209
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_CONF117_gas
S	-0.948300	1.284555	1.055325
S	0.892760	-1.178387	0.990324
S	-2.991662	-1.440464	0.878131
S	2.773620	1.646384	1.181551
P	-2.246085	0.069263	-0.050129
P	2.311076	0.111653	0.124989
O	-3.272659	1.170023	-0.597674
O	-1.397408	-0.231201	-1.366226
O	3.465716	-0.947450	-0.204153
O	1.798030	0.373725	-1.361660
C	-0.057151	0.003666	1.977845
C	-4.528386	1.428479	0.043732
C	-1.313175	-1.528682	-1.968697
C	4.348630	-1.413710	0.821301
C	1.535441	1.698851	-1.852611
C	-4.388128	2.197696	1.338032
C	-2.509866	-1.813834	-2.845015
C	5.473446	-2.175077	0.162334
C	1.055572	1.582313	-3.277850
H	0.608456	0.538711	2.654454
H	-0.765664	-0.592073	2.553124
H	-5.097376	2.001598	-0.687397
H	-5.049480	0.483701	0.214099
H	-0.388380	-1.507789	-2.543604
H	-1.206565	-2.288358	-1.192255
H	4.733947	-0.562392	1.388430
H	3.795949	-2.053975	1.514809
H	0.782075	2.179175	-1.226230
H	2.448596	2.294372	-1.793092
H	-3.882383	1.611403	2.104151
H	-3.837425	3.126940	1.196623
H	-5.380647	2.447750	1.713628
H	-3.424876	-1.869538	-2.255642
H	-2.635105	-1.051203	-3.613156
H	-2.378013	-2.774955	-3.342818
H	6.037453	-1.536783	-0.516680
H	6.159416	-2.543341	0.925099
H	5.102132	-3.032174	-0.398090
H	1.791103	1.086145	-3.910613
H	0.115193	1.036194	-3.333828
H	0.886595	2.581003	-3.681037

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	1.812696
S1	P5	2.093611
S2	C11	1.809635
S2	P6	2.103480
S3	P5	1.922714
S4	P6	1.919810
P5	O7	1.601665
P5	O8	1.594567
P6	O10	1.594372
P6	O9	1.601008
O7	C12	1.433545
O8	C13	1.433012
O9	C14	1.431255
O10	C15	1.437339
C11	H20	1.089544
C11	H21	1.089881
C12	H22	1.089387
C12	H23	1.092323
C12	C16	1.512144
C13	H25	1.091483
C13	C17	1.510402
C13	H24	1.089128
C14	H26	1.093090
C14	H27	1.093777
C14	C18	1.509678
C15	H29	1.091806
C15	H28	1.091157
C15	C19	1.508364
C16	H30	1.089246
C16	H32	1.090272
C16	H31	1.089387
C17	H35	1.090388
C17	H34	1.089647
C17	H33	1.089820
C18	H38	1.089295
C18	H36	1.089304
C18	H37	1.089947
C19	H39	1.089760
C19	H41	1.090181
C19	H40	1.088895

Total SCF energy

	Value	Units
Total Energy	-2932.90470107	Eh
Nuclear Repulsion	2766.89817106	Eh
Electronic Energy	-5699.80287213	Eh
One Electron Energy	-9556.07161866	Eh
Two Electron Energy	3856.26874654	Eh
Potential Energy	-5858.72706839	Eh
Kinetic Energy	2925.82236732	Eh
Virial Ratio	2.00242063
Dispersion correction	-0.023018319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35897	1.21171	-0.14726
y	-1.58038	1.48544	-0.09494
z	-13.38517	12.84860	-0.53658
μ [Debye]			1.43474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90470107	Eh
Final Single Point Energy	-2932.92771939
Nuclear Repulsion	2766.89817106	Eh
Dispersion correction	-0.023018319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License