Ethion_CONF200_gas

Title:	Ethion_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384195
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_CONF200_gas
S	-0.852970	1.379530	0.964879
S	0.810667	-1.200253	1.020621
S	-2.907940	-1.319615	1.044039
S	3.059637	1.364782	0.995730
P	-2.272133	0.166320	0.000029
P	2.330724	-0.142159	0.049729
O	-3.328078	1.286535	-0.433819
O	-1.642637	-0.147200	-1.426611
O	3.328990	-1.354736	-0.269460
O	1.720767	0.125747	-1.396376
C	0.006337	0.130112	1.950056
C	-4.239460	1.831422	0.531434
C	-1.457688	-1.474156	-1.938843
C	4.236494	-1.836259	0.731776
C	2.136968	1.227312	-2.222054
C	-5.606265	1.203406	0.390961
C	-2.682659	-1.942495	-2.688204
C	5.633827	-1.321855	0.477249
C	1.138390	2.356141	-2.149789
H	0.749439	0.668343	2.538452
H	-0.699423	-0.366657	2.614928
H	-3.854967	1.696899	1.546374
H	-4.274485	2.903362	0.336244
H	-0.587758	-1.406225	-2.589838
H	-1.211408	-2.158683	-1.125675
H	3.897505	-1.550614	1.731347
H	4.198946	-2.924260	0.672579
H	3.131195	1.571890	-1.929182
H	2.207089	0.822033	-3.231624
H	-5.994487	1.326874	-0.619261
H	-5.574424	0.140450	0.625672
H	-6.302072	1.683220	1.079949
H	-3.534106	-2.051265	-2.017590
H	-2.952187	-1.251387	-3.485543
H	-2.487058	-2.916173	-3.137755
H	5.979903	-1.596181	-0.518854
H	5.675787	-0.238134	0.576099
H	6.322567	-1.755564	1.202974
H	1.118373	2.796003	-1.154294
H	1.417181	3.133425	-2.862220
H	0.134673	2.010606	-2.393106

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	1.808322
S1	P5	2.101627
S2	C11	1.811261
S2	P6	2.091116
S3	P5	1.924113
S4	P6	1.922785
P5	O7	1.599414
P5	O8	1.590554
P6	O10	1.592181
P6	O9	1.602735
O7	C12	1.435003
O8	C13	1.434364
O9	C14	1.434539
O10	C15	1.438198
C11	H20	1.090001
C11	H21	1.089464
C12	C16	1.510726
C12	H22	1.093634
C12	H23	1.090129
C13	H25	1.091088
C13	C17	1.510443
C13	H24	1.088663
C14	H27	1.090257
C14	H26	1.093457
C14	C18	1.510607
C15	C19	1.508852
C15	H29	1.090137
C15	H28	1.092243
C16	H31	1.089026
C16	H32	1.090446
C16	H30	1.089270
C17	H35	1.090140
C17	H34	1.089048
C17	H33	1.089273
C18	H37	1.089029
C18	H36	1.089608
C18	H38	1.090478
C19	H39	1.088526
C19	H40	1.090620
C19	H41	1.089057

Total SCF energy

	Value	Units
Total Energy	-2932.90412887	Eh
Nuclear Repulsion	2761.14029576	Eh
Electronic Energy	-5694.04442463	Eh
One Electron Energy	-9544.64390126	Eh
Two Electron Energy	3850.59947663	Eh
Potential Energy	-5858.73282432	Eh
Kinetic Energy	2925.82869545	Eh
Virial Ratio	2.00241827
Dispersion correction	-0.023156347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23302	2.35512	0.12210
y	0.02856	-0.08562	-0.05705
z	-11.74342	11.23513	-0.50828
μ [Debye]			1.33660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90412887	Eh
Final Single Point Energy	-2932.92728522
Nuclear Repulsion	2761.14029576	Eh
Dispersion correction	-0.023156347	Eh

Report data

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