Ethion_CONF11_gas

Title:	Ethion_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384212
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_CONF11_gas
S	-0.262046	-1.485531	1.121681
S	0.442443	1.508075	0.995719
S	-3.125703	0.323644	1.020796
S	3.411481	-0.173367	1.050789
P	-1.988736	-0.907676	0.076541
P	2.153620	0.830374	-0.002024
O	-1.478226	-0.481897	-1.367830
O	-2.570037	-2.355688	-0.277916
O	1.544625	0.112673	-1.287122
O	2.664971	2.210734	-0.634479
C	0.097204	0.048246	2.014148
C	-1.768254	0.785567	-1.972804
C	-3.343431	-3.086767	0.683368
C	2.044699	-1.122661	-1.812684
C	3.727534	2.974251	-0.050493
C	-3.055265	0.729401	-2.761952
C	-4.819219	-2.959994	0.385114
C	3.277796	-0.912994	-2.660631
C	3.301913	3.715832	1.196352
H	-0.754839	0.319962	2.636482
H	0.958698	-0.169558	2.645079
H	-1.811391	1.563477	-1.208701
H	-0.912891	0.995885	-2.612870
H	-3.011724	-4.122353	0.607377
H	-3.123632	-2.744642	1.698386
H	2.245697	-1.815343	-0.993283
H	1.220095	-1.527363	-2.397570
H	4.573501	2.317026	0.163036
H	4.029529	3.670144	-0.832485
H	-3.910152	0.558546	-2.108205
H	-3.211829	1.679890	-3.273437
H	-3.027990	-0.057409	-3.515147
H	-5.152829	-1.929351	0.496480
H	-5.046971	-3.293760	-0.626777
H	-5.389101	-3.578015	1.079482
H	3.575967	-1.859277	-3.113138
H	3.094292	-0.199511	-3.463424
H	4.114087	-0.555757	-2.059891
H	4.119582	4.354886	1.530788
H	2.433861	4.347441	1.010560
H	3.062591	3.030898	2.009040

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	1.810533
S1	P5	2.099450
S2	C11	1.813143
S2	P6	2.093537
S3	P5	1.923658
S4	P6	1.923051
P5	O7	1.590005
P5	O8	1.600090
P6	O10	1.602146
P6	O9	1.592936
O7	C12	1.434076
O8	C13	1.434114
O9	C14	1.432599
O10	C15	1.432843
C11	H21	1.089809
C11	H20	1.089544
C12	H22	1.091264
C12	H23	1.088836
C12	C16	1.510730
C13	H24	1.090065
C13	H25	1.093445
C13	C17	1.510952
C14	H26	1.091616
C14	C18	1.511126
C14	H27	1.088966
C15	H29	1.089486
C15	H28	1.092337
C15	C19	1.511859
C16	H30	1.089683
C16	H32	1.089549
C16	H31	1.090669
C17	H33	1.089001
C17	H34	1.089584
C17	H35	1.090350
C18	H38	1.089903
C18	H36	1.090468
C18	H37	1.089591
C19	H39	1.090330
C19	H40	1.089478
C19	H41	1.089436

Total SCF energy

	Value	Units
Total Energy	-2932.90361927	Eh
Nuclear Repulsion	2774.69818217	Eh
Electronic Energy	-5707.60180143	Eh
One Electron Energy	-9571.79628440	Eh
Two Electron Energy	3864.19448296	Eh
Potential Energy	-5858.73347141	Eh
Kinetic Energy	2925.82985214	Eh
Virial Ratio	2.00241770
Dispersion correction	-0.023265329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66118	2.73896	0.07778
y	1.08077	-1.08101	-0.00024
z	-12.16337	11.56613	-0.59723
μ [Debye]			1.53087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90361927	Eh
Final Single Point Energy	-2932.9268846
Nuclear Repulsion	2774.69818217	Eh
Dispersion correction	-0.023265329	Eh

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