Ethion_CONF258_gas

Title:	Ethion_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384184
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_CONF258_gas
S	-0.943052	1.244128	0.873430
S	0.909877	-1.205141	0.929060
S	-3.090401	-1.410500	0.897229
S	2.844880	1.566559	1.314605
P	-2.350086	0.050927	-0.111492
P	2.357234	0.101794	0.168582
O	-3.390331	1.159225	-0.623772
O	-1.579363	-0.308778	-1.458021
O	3.506902	-0.948054	-0.209889
O	1.811821	0.462194	-1.282935
C	-0.099518	-0.023689	1.857121
C	-4.592564	1.472464	0.090447
C	-1.961361	-1.414233	-2.291069
C	4.386618	-1.471113	0.790961
C	1.954929	1.758810	-1.878184
C	-4.344756	2.256630	1.359672
C	-0.953033	-2.530148	-2.164857
C	5.522120	-2.182388	0.096163
C	0.881662	1.918788	-2.925678
H	0.527211	0.521041	2.562976
H	-0.835868	-0.615545	2.401210
H	-5.187136	2.053945	-0.613245
H	-5.133979	0.549508	0.310521
H	-2.962287	-1.767763	-2.031432
H	-1.998512	-1.022553	-3.308186
H	4.760309	-0.654702	1.414195
H	3.832656	-2.157549	1.437935
H	1.867465	2.529396	-1.110297
H	2.951908	1.837305	-2.318350
H	-5.301884	2.563723	1.782317
H	-3.828550	1.658333	2.109457
H	-3.756636	3.154133	1.170585
H	-1.194335	-3.324928	-2.871948
H	0.054547	-2.173680	-2.377792
H	-0.962937	-2.950371	-1.160400
H	6.092943	-1.497755	-0.530233
H	6.199255	-2.600789	0.840911
H	5.160532	-3.000177	-0.526193
H	0.985740	2.894034	-3.401774
H	0.960540	1.157081	-3.700820
H	-0.109721	1.857253	-2.479860

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	1.812887
S1	P5	2.091302
S2	C11	1.809974
S2	P6	2.093143
S3	P5	1.923890
S4	P6	1.922681
P5	O8	1.592652
P5	O7	1.604015
P6	O10	1.591938
P6	O9	1.602235
O7	C12	1.433036
O8	C13	1.435939
O9	C14	1.431500
O10	C15	1.433881
C11	H20	1.089840
C11	H21	1.090201
C12	H23	1.092433
C12	H22	1.089412
C12	C16	1.512368
C13	C17	1.509278
C13	H25	1.090560
C13	H24	1.092816
C14	H26	1.092974
C14	H27	1.093912
C14	C18	1.509311
C15	H28	1.091377
C15	H29	1.092646
C15	C19	1.508224
C16	H31	1.089314
C16	H30	1.090426
C16	H32	1.089564
C17	H33	1.090816
C17	H35	1.088861
C17	H34	1.089784
C18	H38	1.089427
C18	H36	1.089465
C18	H37	1.090055
C19	H39	1.090231
C19	H40	1.089617
C19	H41	1.088752

Total SCF energy

	Value	Units
Total Energy	-2932.90511831	Eh
Nuclear Repulsion	2754.44048300	Eh
Electronic Energy	-5687.34560131	Eh
One Electron Energy	-9531.29602450	Eh
Two Electron Energy	3843.95042319	Eh
Potential Energy	-5858.72427847	Eh
Kinetic Energy	2925.81916017	Eh
Virial Ratio	2.00242187
Dispersion correction	-0.022810621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57911	-1.68809	-0.10898
y	-1.71276	1.67193	-0.04082
z	-11.85078	11.13909	-0.71169
μ [Debye]			1.83300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90511831	Eh
Final Single Point Energy	-2932.92792893
Nuclear Repulsion	2754.440483	Eh
Dispersion correction	-0.022810621	Eh

Report data

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