Ethion_CONF249_gas

Title:	Ethion_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384185
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_CONF249_gas
S	-0.291896	-1.854713	0.734838
S	0.530385	1.062654	1.330288
S	-3.093341	-0.114694	1.631117
S	3.388894	-0.649254	0.552195
P	-2.106385	-0.956967	0.212863
P	2.230518	0.826316	0.128151
O	-1.660013	-0.026257	-1.005167
O	-2.824869	-2.170513	-0.549321
O	1.736322	0.881498	-1.395800
O	2.785634	2.312885	0.308476
C	0.305451	-0.627546	1.932115
C	-2.310136	1.213471	-1.310213
C	-3.836360	-2.973161	0.073448
C	1.572477	-0.298832	-2.193454
C	4.037638	2.678998	-0.294967
C	-3.636180	1.004148	-2.004661
C	-3.279971	-3.929414	1.103282
C	1.070502	0.123119	-3.551792
C	5.105234	2.819431	0.763326
H	-0.410367	-0.546619	2.749531
H	1.250230	-1.017906	2.310145
H	-2.433184	1.795412	-0.394556
H	-1.606457	1.744200	-1.950369
H	-4.590556	-2.322811	0.522375
H	-4.302782	-3.515028	-0.748626
H	2.531126	-0.816026	-2.270392
H	0.866383	-0.977722	-1.714042
H	4.340442	1.944927	-1.046361
H	3.861696	3.622220	-0.812582
H	-3.526904	0.385726	-2.894907
H	-4.362487	0.534621	-1.341198
H	-4.044853	1.967594	-2.310630
H	-2.873950	-3.399502	1.964249
H	-4.081059	-4.577207	1.460169
H	-2.496585	-4.560218	0.684773
H	0.962829	-0.756482	-4.186488
H	0.095733	0.604365	-3.483221
H	1.762438	0.807813	-4.041833
H	5.288623	1.866731	1.258461
H	6.037657	3.148478	0.303365
H	4.822395	3.554638	1.515854

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	2.090640
S1	C11	1.815553
S2	P6	2.095577
S2	C11	1.808194
S3	P5	1.922225
S4	P6	1.923267
P5	O8	1.603071
P5	O7	1.596580
P6	O9	1.603029
P6	O10	1.597047
O7	C12	1.432703
O8	C13	1.433597
O9	C14	1.433972
O10	C15	1.437253
C11	H21	1.089906
C11	H20	1.089547
C12	H22	1.091890
C12	H23	1.089329
C12	C16	1.511445
C13	H24	1.092384
C13	H25	1.089484
C13	C17	1.511472
C14	H27	1.090549
C14	H26	1.091978
C14	C18	1.508345
C15	H28	1.093226
C15	H29	1.090206
C15	C19	1.509790
C16	H31	1.090028
C16	H30	1.089461
C16	H32	1.090348
C17	H35	1.089384
C17	H33	1.089460
C17	H34	1.090296
C18	H37	1.089254
C18	H36	1.090014
C18	H38	1.089826
C19	H39	1.089233
C19	H41	1.089415
C19	H40	1.090527

Total SCF energy

	Value	Units
Total Energy	-2932.90370001	Eh
Nuclear Repulsion	2752.50028782	Eh
Electronic Energy	-5685.40398784	Eh
One Electron Energy	-9527.23036017	Eh
Two Electron Energy	3841.82637233	Eh
Potential Energy	-5858.72742698	Eh
Kinetic Energy	2925.82372696	Eh
Virial Ratio	2.00241982
Dispersion correction	-0.023244844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19583	2.84638	-0.34945
y	1.57115	-1.50683	0.06432
z	-15.17961	14.11965	-1.05996
μ [Debye]			2.84156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90370001	Eh
Final Single Point Energy	-2932.92694486
Nuclear Repulsion	2752.50028782	Eh
Dispersion correction	-0.023244844	Eh

Report data

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