Ethion_CONF128_gas

Title:	Ethion_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384206
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_CONF128_gas
S	-0.617995	-1.185963	1.273410
S	0.041187	1.757070	0.740247
S	-3.560197	0.370458	0.588919
S	2.878756	0.021343	1.403380
P	-2.243997	-0.889697	-0.020355
P	1.873047	0.975430	0.070639
O	-1.600162	-0.636246	-1.453311
O	-2.697700	-2.411219	-0.214236
O	1.510881	0.213823	-1.278625
O	2.520692	2.299715	-0.549017
C	-0.424392	0.484704	1.941546
C	-1.878491	0.528332	-2.245577
C	-3.425877	-3.089399	0.818583
C	1.888066	-1.143658	-1.548140
C	3.089725	3.295987	0.313759
C	-3.097215	0.320876	-3.113169
C	-4.668870	-3.705345	0.223946
C	3.261162	-1.213174	-2.173244
C	4.597317	3.201286	0.315544
H	-1.364114	0.817745	2.381774
H	0.340270	0.409412	2.713818
H	-2.001413	1.399065	-1.599520
H	-0.981227	0.683431	-2.842700
H	-2.766502	-3.849312	1.241128
H	-3.693774	-2.396565	1.620759
H	1.843840	-1.730977	-0.629497
H	1.119596	-1.520359	-2.221329
H	2.753564	4.257266	-0.075550
H	2.696548	3.199292	1.329680
H	-3.239321	1.191109	-3.755171
H	-2.989130	-0.554757	-3.752301
H	-3.995691	0.204527	-2.508010
H	-5.339925	-2.935885	-0.156153
H	-4.425080	-4.387344	-0.589857
H	-5.201341	-4.270176	0.989403
H	4.028120	-0.876132	-1.476369
H	3.487806	-2.244552	-2.445066
H	3.319046	-0.606367	-3.076475
H	5.013937	4.006028	0.922070
H	4.928631	2.253139	0.736161
H	5.000141	3.297233	-0.692216

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	1.809701
S1	P5	2.098924
S2	C11	1.810745
S2	P6	2.101201
S3	P5	1.921351
S4	P6	1.923001
P5	O7	1.591265
P5	O8	1.599520
P6	O10	1.599109
P6	O9	1.591139
O7	C12	1.435756
O8	C13	1.434184
O9	C14	1.434455
O10	C15	1.435527
C11	H21	1.089395
C11	H20	1.089860
C12	H22	1.091181
C12	H23	1.088896
C12	C16	1.510312
C13	H24	1.091232
C13	H25	1.093286
C13	C17	1.509309
C14	C18	1.510291
C14	H27	1.088868
C14	H26	1.091240
C15	C19	1.510564
C15	H28	1.090240
C15	H29	1.093633
C16	H32	1.089502
C16	H31	1.089452
C16	H30	1.090718
C17	H34	1.089418
C17	H33	1.089430
C17	H35	1.090176
C18	H36	1.089705
C18	H38	1.089675
C18	H37	1.090411
C19	H40	1.088885
C19	H39	1.090438
C19	H41	1.089520

Total SCF energy

	Value	Units
Total Energy	-2932.90463915	Eh
Nuclear Repulsion	2759.37733281	Eh
Electronic Energy	-5692.28197195	Eh
One Electron Energy	-9541.02693001	Eh
Two Electron Energy	3848.74495805	Eh
Potential Energy	-5858.73642671	Eh
Kinetic Energy	2925.83178756	Eh
Virial Ratio	2.00241738
Dispersion correction	-0.022722651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18975	-2.06956	0.12019
y	-3.80667	3.70615	-0.10052
z	-12.96633	12.52336	-0.44297
μ [Debye]			1.19430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90463915	Eh
Final Single Point Energy	-2932.9273618
Nuclear Repulsion	2759.37733281	Eh
Dispersion correction	-0.022722651	Eh

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