Ethion_CONF191_gas

Title:	Ethion_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384197
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_CONF191_gas
S	-0.778868	-1.328286	-0.838756
S	1.965061	-1.833005	0.255595
S	-2.833202	-0.843839	1.838327
S	1.370340	1.307540	1.433060
P	-2.362782	-0.293636	0.057690
P	2.281805	0.231363	0.121384
O	-1.992001	1.243410	-0.151507
O	-3.475970	-0.461814	-1.083950
O	3.882577	0.267553	0.137631
O	1.968713	0.532459	-1.410491
C	0.193720	-1.827181	0.620658
C	-2.212788	2.237367	0.859669
C	-4.171959	-1.702847	-1.239604
C	4.638801	0.566490	1.317369
C	1.418209	1.780501	-1.852333
C	-3.651595	2.696997	0.889669
C	-5.195420	-1.532580	-2.335621
C	4.680182	-0.584794	2.295569
C	2.434009	2.899310	-1.813657
H	-0.014206	-1.169636	1.464187
H	-0.065030	-2.845944	0.902453
H	-1.904541	1.848368	1.831710
H	-1.537794	3.051754	0.600153
H	-3.459348	-2.493612	-1.492372
H	-4.648256	-1.974575	-0.294043
H	5.637866	0.802329	0.952233
H	4.231957	1.461535	1.793509
H	1.084623	1.587955	-2.870970
H	0.538865	2.022179	-1.252669
H	-3.758275	3.517341	1.600108
H	-3.977337	3.052155	-0.087414
H	-4.315686	1.894205	1.209166
H	-5.737536	-2.467466	-2.477006
H	-5.919646	-0.758868	-2.083917
H	-4.724438	-1.270389	-3.282258
H	5.354348	-0.335483	3.115176
H	3.698392	-0.785544	2.722550
H	5.044942	-1.496874	1.824631
H	3.329356	2.644390	-2.379300
H	2.002018	3.798855	-2.253287
H	2.723765	3.140173	-0.790923

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	P5	2.093538
S1	C11	1.823380
S2	C11	1.808578
S2	P6	2.092834
S3	P5	1.922157
S4	P6	1.925985
P5	O8	1.603376
P5	O7	1.594915
P6	O10	1.592271
P6	O9	1.601263
O7	C12	1.434982
O8	C13	1.431360
O9	C14	1.432836
O10	C15	1.433837
C11	H20	1.089559
C11	H21	1.088227
C12	C16	1.510737
C12	H22	1.091421
C12	H23	1.089124
C13	H25	1.093060
C13	C17	1.509211
C13	H24	1.094082
C14	H26	1.089530
C14	C18	1.511305
C14	H27	1.092400
C15	C19	1.511648
C15	H28	1.089025
C15	H29	1.091444
C16	H30	1.090444
C16	H32	1.089757
C16	H31	1.089466
C17	H35	1.089353
C17	H34	1.089261
C17	H33	1.089904
C18	H38	1.089368
C18	H37	1.089277
C18	H36	1.090143
C19	H41	1.089935
C19	H40	1.090446
C19	H39	1.089304

Total SCF energy

	Value	Units
Total Energy	-2932.90278005	Eh
Nuclear Repulsion	2733.29725513	Eh
Electronic Energy	-5666.20003518	Eh
One Electron Energy	-9488.99893557	Eh
Two Electron Energy	3822.79890038	Eh
Potential Energy	-5858.71861721	Eh
Kinetic Energy	2925.81583716	Eh
Virial Ratio	2.00242221
Dispersion correction	-0.022646439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26438	4.48757	0.22318
y	12.33426	-11.96859	0.36567
z	-3.16839	2.65693	-0.51146
μ [Debye]			1.69581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90278005	Eh
Final Single Point Energy	-2932.92542649
Nuclear Repulsion	2733.29725513	Eh
Dispersion correction	-0.022646439	Eh

Report data

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