Ethion_CONF68_gas

Title:	Ethion_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384171
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_CONF68_gas
S	-0.559521	-1.702151	0.473671
S	0.650592	1.062141	1.004354
S	-3.241826	0.238734	1.291369
S	3.494310	-0.774364	1.282838
P	-2.311326	-0.719353	-0.095680
P	2.492336	0.439707	0.195587
O	-1.834838	0.144510	-1.354384
O	-3.099518	-1.919763	-0.807680
O	2.219401	-0.125050	-1.262221
O	3.103380	1.894531	-0.106163
C	0.064292	-0.507260	1.685752
C	-2.478133	1.371819	-1.718815
C	-4.143517	-2.643929	-0.141297
C	1.475665	0.568268	-2.273147
C	3.765550	2.638699	0.928024
C	-3.840399	1.153178	-2.336373
C	-3.635614	-3.547035	0.959304
C	2.403594	1.036131	-3.369244
C	5.265048	2.505644	0.805429
H	-0.725040	-0.260672	2.395572
H	0.881554	-1.003953	2.211033
H	-2.546866	2.020239	-0.842703
H	-1.797892	1.838848	-2.430801
H	-4.877626	-1.937216	0.252653
H	-4.621285	-3.223870	-0.930044
H	0.740899	-0.143850	-2.646789
H	0.920548	1.406308	-1.844710
H	3.446884	3.673740	0.802139
H	3.428080	2.307723	1.914049
H	-4.546723	0.751400	-1.610301
H	-4.237359	2.106184	-2.687060
H	-3.788455	0.474455	-3.186692
H	-2.873171	-4.235522	0.597192
H	-3.219392	-2.975404	1.788001
H	-4.466295	-4.136470	1.348481
H	1.823792	1.501000	-4.167362
H	3.118190	1.769936	-2.999289
H	2.956710	0.202462	-3.800433
H	5.612579	2.831594	-0.174473
H	5.751549	3.126044	1.558743
H	5.578541	1.474503	0.961730

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	1.812746
S1	P5	2.087791
S2	C11	1.808610
S2	P6	2.105599
S3	P5	1.925530
S4	P6	1.913122
P5	O8	1.602865
P5	O7	1.599261
P6	O9	1.587025
P6	O10	1.606531
O7	C12	1.432803
O8	C13	1.434718
O9	C14	1.433808
O10	C15	1.435896
C11	H21	1.091119
C11	H20	1.089814
C12	H22	1.092129
C12	H23	1.089848
C12	C16	1.511605
C13	H24	1.092500
C13	H25	1.089365
C13	C17	1.511585
C14	C18	1.510423
C14	H27	1.092714
C14	H26	1.089312
C15	H28	1.090277
C15	C19	1.510373
C15	H29	1.093470
C16	H32	1.089222
C16	H31	1.090311
C16	H30	1.089725
C17	H34	1.089377
C17	H35	1.090378
C17	H33	1.089247
C18	H38	1.089433
C18	H37	1.089029
C18	H36	1.090535
C19	H41	1.089018
C19	H40	1.090441
C19	H39	1.089600

Total SCF energy

	Value	Units
Total Energy	-2932.90367492	Eh
Nuclear Repulsion	2721.03354830	Eh
Electronic Energy	-5653.93722321	Eh
One Electron Energy	-9464.10599246	Eh
Two Electron Energy	3810.16876924	Eh
Potential Energy	-5858.71673359	Eh
Kinetic Energy	2925.81305867	Eh
Virial Ratio	2.00242347
Dispersion correction	-0.022611242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68110	2.92153	-0.75957
y	7.76882	-6.95587	0.81295
z	-12.78583	11.90281	-0.88302
μ [Debye]			3.61040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90367492	Eh
Final Single Point Energy	-2932.92628616
Nuclear Repulsion	2721.0335483	Eh
Dispersion correction	-0.022611242	Eh

Report data

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