Ethion_CONF224_gas

Title:	Ethion_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384191
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_CONF224_gas
S	-0.414682	-1.484660	0.367942
S	0.391900	1.402342	1.037809
S	-3.353187	0.000702	1.193936
S	3.318377	-0.317335	1.108407
P	-2.416292	-1.025347	-0.135995
P	2.242795	0.963608	0.159259
O	-2.367327	-0.482734	-1.632692
O	-2.990724	-2.473091	-0.485906
O	1.876312	0.616383	-1.353905
O	2.816482	2.446912	-0.014126
C	-0.050573	-0.248764	1.637614
C	-1.677871	0.710989	-2.026290
C	-3.801339	-3.216271	0.429804
C	2.532365	-0.407587	-2.116728
C	3.438993	3.122902	1.089111
C	-2.487306	1.963449	-1.781667
C	-3.007196	-3.814001	1.569480
C	1.590175	-0.875432	-3.198699
C	4.943294	3.078896	0.961364
H	-0.920508	-0.116687	2.281129
H	0.777610	-0.652168	2.219895
H	-0.710219	0.769501	-1.525160
H	-1.485566	0.578484	-3.090863
H	-4.601431	-2.577924	0.811240
H	-4.255684	-3.997587	-0.178540
H	3.447855	0.007299	-2.544290
H	2.812984	-1.233723	-1.461293
H	3.068531	4.147568	1.057404
H	3.119257	2.686632	2.039444
H	-2.628862	2.153662	-0.719880
H	-1.956309	2.815040	-2.208193
H	-3.466542	1.904412	-2.255484
H	-3.657146	-4.461009	2.159169
H	-2.172489	-4.412191	1.206279
H	-2.616281	-3.043433	2.232915
H	2.085413	-1.634499	-3.804412
H	0.691207	-1.318307	-2.771715
H	1.298753	-0.059839	-3.859988
H	5.396920	3.653152	1.769631
H	5.310262	2.055676	1.025841
H	5.272431	3.510641	0.016823

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	1.808890
S1	P5	2.114560
S2	C11	1.811546
S2	P6	2.095268
S3	P5	1.923347
S4	P6	1.923168
P5	O7	1.592774
P5	O8	1.596362
P6	O10	1.599803
P6	O9	1.595162
O7	C12	1.433612
O8	C13	1.431062
O9	C14	1.435555
O10	C15	1.435832
C11	H21	1.089804
C11	H20	1.090111
C12	C16	1.511185
C12	H23	1.089887
C12	H22	1.091286
C13	H24	1.092304
C13	H25	1.089480
C13	C17	1.512219
C14	H27	1.091257
C14	C18	1.509060
C14	H26	1.092274
C15	H28	1.090040
C15	H29	1.093479
C15	C19	1.510357
C16	H30	1.087939
C16	H31	1.090454
C16	H32	1.089445
C17	H35	1.089374
C17	H33	1.090315
C17	H34	1.089258
C18	H36	1.090106
C18	H38	1.089689
C18	H37	1.089310
C19	H41	1.089446
C19	H40	1.088945
C19	H39	1.090340

Total SCF energy

	Value	Units
Total Energy	-2932.90378546	Eh
Nuclear Repulsion	2737.54927192	Eh
Electronic Energy	-5670.45305738	Eh
One Electron Energy	-9497.02622106	Eh
Two Electron Energy	3826.57316368	Eh
Potential Energy	-5858.71565175	Eh
Kinetic Energy	2925.81186629	Eh
Virial Ratio	2.00242391
Dispersion correction	-0.023380576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.42656	-3.95202	0.47454
y	1.20719	-1.12414	0.08305
z	-8.03780	7.59283	-0.44497
μ [Debye]			1.66692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90378546	Eh
Final Single Point Energy	-2932.92716604
Nuclear Repulsion	2737.54927192	Eh
Dispersion correction	-0.023380576	Eh

Report data

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