Ethion_CONF138_gas

Title:	Ethion_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384204
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_CONF138_gas
S	-0.206770	-0.977920	1.484717
S	0.386637	1.862507	0.434904
S	-3.237733	0.474483	0.874596
S	3.348356	0.423048	1.304192
P	-2.026090	-0.954069	0.435562
P	2.207690	1.001793	-0.131210
O	-1.668987	-1.108494	-1.117832
O	-2.450917	-2.449035	0.799611
O	1.740685	-0.104263	-1.184540
O	2.783612	2.136384	-1.104366
C	-0.008600	0.783386	1.839118
C	-1.663689	-0.012547	-2.043752
C	-3.815063	-2.885376	0.773143
C	2.444275	-1.345373	-1.341883
C	3.739438	3.108307	-0.660617
C	-2.911430	-0.038140	-2.894835
C	-4.381407	-2.984946	-0.625646
C	1.644826	-2.219916	-2.275534
C	3.139340	4.160043	0.245238
H	-0.926885	1.180709	2.271518
H	0.794444	0.839781	2.573588
H	-1.577226	0.937548	-1.514368
H	-0.763609	-0.135370	-2.645442
H	-3.799583	-3.862311	1.254694
H	-4.420451	-2.214975	1.388141
H	3.442499	-1.152116	-1.741834
H	2.560424	-1.821108	-0.366755
H	4.568004	2.600463	-0.161786
H	4.120629	3.558133	-1.576704
H	-3.023473	-0.990531	-3.412920
H	-3.799921	0.141106	-2.290015
H	-2.856534	0.748787	-3.647652
H	-4.500619	-2.003786	-1.083892
H	-3.749283	-3.594829	-1.270275
H	-5.367447	-3.448533	-0.581097
H	2.159780	-3.171411	-2.408972
H	0.655166	-2.423239	-1.868961
H	1.532222	-1.761096	-3.257548
H	2.823065	3.738152	1.198615
H	3.890586	4.922566	0.453537
H	2.282122	4.648538	-0.217007

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	1.807504
S1	P5	2.100291
S2	C11	1.814533
S2	P6	2.092259
S3	P5	1.923952
S4	P6	1.922614
P5	O8	1.596225
P5	O7	1.601375
P6	O10	1.601879
P6	O9	1.597172
O7	C12	1.434732
O8	C13	1.432476
O9	C14	1.435322
O10	C15	1.433580
C11	H21	1.089728
C11	H20	1.089992
C12	H22	1.091056
C12	H23	1.089615
C12	C16	1.510581
C13	H24	1.089281
C13	H25	1.092774
C13	C17	1.512372
C14	H27	1.091187
C14	C18	1.508525
C14	H26	1.092593
C15	H28	1.092364
C15	H29	1.089434
C15	C19	1.512230
C16	H32	1.090413
C16	H31	1.089657
C16	H30	1.089961
C17	H35	1.090492
C17	H34	1.089534
C17	H33	1.089438
C18	H36	1.090104
C18	H38	1.089746
C18	H37	1.089068
C19	H40	1.090505
C19	H39	1.089472
C19	H41	1.089551

Total SCF energy

	Value	Units
Total Energy	-2932.90311496	Eh
Nuclear Repulsion	2766.28612936	Eh
Electronic Energy	-5699.18924432	Eh
One Electron Energy	-9554.81686638	Eh
Two Electron Energy	3855.62762206	Eh
Potential Energy	-5858.72096740	Eh
Kinetic Energy	2925.81785244	Eh
Virial Ratio	2.00242163
Dispersion correction	-0.024066696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44144	5.44669	0.00525
y	-3.84775	3.67526	-0.17249
z	-17.97776	16.94889	-1.02888
μ [Debye]			2.65172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90311496	Eh
Final Single Point Energy	-2932.92718166
Nuclear Repulsion	2766.28612936	Eh
Dispersion correction	-0.024066696	Eh

Report data

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