Ethion_CONF74_gas

Title:	Ethion_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384168
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_CONF74_gas
S	-0.358643	-1.546610	0.951214
S	0.295556	1.463604	1.028217
S	-3.291520	0.166716	1.157492
S	3.243213	-0.227677	0.891433
P	-2.129971	-0.889945	0.047336
P	2.049576	0.987171	-0.004811
O	-1.612678	-0.226770	-1.305348
O	-2.708681	-2.278091	-0.502973
O	1.516449	0.573049	-1.445929
O	2.604262	2.461130	-0.306304
C	0.023056	-0.077896	1.940099
C	-2.129420	1.005032	-1.822587
C	-3.716357	-3.018448	0.196473
C	2.264733	-0.273902	-2.333690
C	3.386710	3.167701	0.665253
C	-3.433761	0.801632	-2.558648
C	-3.182444	-3.736772	1.415918
C	1.685944	-1.668477	-2.347205
C	4.855275	3.101472	0.313755
H	-0.801420	0.130681	2.621263
H	0.916387	-0.329071	2.511313
H	-2.247548	1.724369	-1.009976
H	-1.348865	1.375435	-2.485343
H	-4.533366	-2.347970	0.473591
H	-4.096650	-3.728747	-0.537118
H	2.196077	0.194805	-3.315879
H	3.318574	-0.296295	-2.047021
H	3.023009	4.195432	0.653305
H	3.212158	2.767972	1.668035
H	-4.226950	0.493215	-1.877666
H	-3.742247	1.738909	-3.022781
H	-3.336323	0.052575	-3.343707
H	-3.966293	-4.371202	1.830334
H	-2.331133	-4.370084	1.168338
H	-2.876540	-3.036740	2.192521
H	2.204180	-2.270999	-3.094234
H	1.804772	-2.148596	-1.377260
H	0.625407	-1.652791	-2.594063
H	5.430525	3.709577	1.012258
H	5.223339	2.078161	0.371924
H	5.037117	3.482081	-0.691196

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	1.811273
S1	P5	2.094232
S2	C11	1.811631
S2	P6	2.090627
S3	P5	1.923064
S4	P6	1.924546
P5	O7	1.592842
P5	O8	1.601466
P6	O10	1.603474
P6	O9	1.591396
O7	C12	1.432444
O8	C13	1.432747
O9	C14	1.437141
O10	C15	1.433663
C11	H21	1.089686
C11	H20	1.089610
C12	H22	1.091667
C12	H23	1.088903
C12	C16	1.511444
C13	H24	1.092629
C13	H25	1.089634
C13	C17	1.512646
C14	H27	1.092365
C14	H26	1.090456
C14	C18	1.509973
C15	H28	1.090253
C15	H29	1.093537
C15	C19	1.511496
C16	H30	1.089957
C16	H32	1.089449
C16	H31	1.090445
C17	H35	1.089373
C17	H33	1.090257
C17	H34	1.089546
C18	H38	1.089001
C18	H36	1.090712
C18	H37	1.088773
C19	H41	1.089888
C19	H40	1.089046
C19	H39	1.090234

Total SCF energy

	Value	Units
Total Energy	-2932.90332448	Eh
Nuclear Repulsion	2771.61601876	Eh
Electronic Energy	-5704.51934324	Eh
One Electron Energy	-9565.73422893	Eh
Two Electron Energy	3861.21488569	Eh
Potential Energy	-5858.72878664	Eh
Kinetic Energy	2925.82546216	Eh
Virial Ratio	2.00241910
Dispersion correction	-0.023411708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21151	-0.21581	-0.00430
y	-2.31900	2.41339	0.09439
z	-10.82333	10.19707	-0.62626
μ [Debye]			1.60984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90332448	Eh
Final Single Point Energy	-2932.92673619
Nuclear Repulsion	2771.61601876	Eh
Dispersion correction	-0.023411708	Eh

Report data

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