Ethion_CONF139_gas

Title:	Ethion_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384203
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_CONF139_gas
S	-0.728476	-1.612878	-0.018725
S	0.416212	1.020837	1.067503
S	-3.349127	0.141735	1.255852
S	3.220013	-0.896802	0.736784
P	-2.690785	-0.859914	-0.248299
P	2.231040	0.629243	0.109161
O	-2.697496	-0.181577	-1.690061
O	-3.512377	-2.167346	-0.654639
O	1.826133	0.629152	-1.435490
O	2.944613	2.057784	0.232960
C	-0.132501	-0.673044	1.405160
C	-1.821322	0.890410	-2.061557
C	-4.268261	-2.918284	0.300278
C	2.611557	-0.051829	-2.425019
C	3.689413	2.437544	1.396816
C	-2.285553	2.237076	-1.554829
C	-3.400338	-3.732095	1.234410
C	3.935421	0.628768	-2.688945
C	4.931220	3.177066	0.959666
H	-0.922945	-0.587915	2.150273
H	0.699176	-1.243678	1.819027
H	-0.804983	0.678588	-1.720910
H	-1.813449	0.870669	-3.151096
H	-4.915937	-2.244429	0.865837
H	-4.902361	-3.567492	-0.302331
H	2.761394	-1.088729	-2.116738
H	1.987043	-0.051399	-3.317367
H	3.050407	3.068549	2.017906
H	3.957590	1.552273	1.978955
H	-2.218575	2.309027	-0.471177
H	-1.647966	3.012376	-1.981181
H	-3.313435	2.442214	-1.851642
H	-4.034573	-4.380025	1.840107
H	-2.698866	-4.359998	0.686461
H	-2.834230	-3.095793	1.913890
H	4.427082	0.146759	-3.534551
H	3.801799	1.682470	-2.930790
H	4.603872	0.549703	-1.831965
H	5.485846	3.511203	1.836559
H	5.585688	2.532783	0.373346
H	4.685889	4.055382	0.363506

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	1.807186
S1	P5	2.114312
S2	C11	1.812272
S2	P6	2.089346
S3	P5	1.923327
S4	P6	1.923744
P5	O8	1.596717
P5	O7	1.593381
P6	O9	1.596840
P6	O10	1.601637
O7	C12	1.433474
O8	C13	1.430781
O9	C14	1.435198
O10	C15	1.433006
C11	H21	1.090227
C11	H20	1.089606
C12	H22	1.092636
C12	H23	1.089746
C12	C16	1.511884
C13	H25	1.089354
C13	C17	1.512674
C13	H24	1.092438
C14	H26	1.092085
C14	H27	1.089175
C14	C18	1.511782
C15	C19	1.509993
C15	H29	1.092936
C15	H28	1.091901
C16	H30	1.088101
C16	H32	1.089367
C16	H31	1.090589
C17	H34	1.089299
C17	H35	1.089519
C17	H33	1.090383
C18	H38	1.089721
C18	H36	1.090464
C18	H37	1.089326
C19	H39	1.090045
C19	H41	1.089510
C19	H40	1.089587

Total SCF energy

	Value	Units
Total Energy	-2932.90447832	Eh
Nuclear Repulsion	2711.84910959	Eh
Electronic Energy	-5644.75358791	Eh
One Electron Energy	-9445.71241721	Eh
Two Electron Energy	3800.95882929	Eh
Potential Energy	-5858.71432009	Eh
Kinetic Energy	2925.80984177	Eh
Virial Ratio	2.00242485
Dispersion correction	-0.022502716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72500	-9.99512	0.72988
y	6.42359	-6.18795	0.23565
z	-6.32723	5.89825	-0.42897
μ [Debye]			2.23372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90447832	Eh
Final Single Point Energy	-2932.92698104
Nuclear Repulsion	2711.84910959	Eh
Dispersion correction	-0.022502716	Eh

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