Ethion_CONF123_gas

Title:	Ethion_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384207
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_CONF123_gas
S	-0.434393	-1.467421	0.662655
S	0.879597	1.290665	0.834089
S	-3.233848	0.353324	1.367181
S	3.624609	-0.605671	1.488337
P	-2.241275	-0.627335	0.043064
P	2.689787	0.426995	0.178945
O	-1.819470	0.183252	-1.270398
O	-2.957734	-1.912872	-0.591569
O	2.370248	-0.384438	-1.148761
O	3.398878	1.749768	-0.390223
C	0.192363	-0.130932	1.716367
C	-2.646909	1.226988	-1.802662
C	-3.900422	-2.708491	0.139318
C	1.653476	0.160224	-2.265735
C	4.057981	2.664034	0.495143
C	-3.933997	0.707785	-2.403359
C	-3.254113	-3.570479	1.200213
C	1.105939	-0.985970	-3.079600
C	4.569053	3.826831	-0.320205
H	-0.614407	0.244748	2.346603
H	0.963738	-0.575453	2.346815
H	-2.851774	1.961028	-1.020124
H	-2.029152	1.705796	-2.561471
H	-4.657118	-2.057207	0.582858
H	-4.384569	-3.324454	-0.617591
H	0.837817	0.795593	-1.913095
H	2.336780	0.775190	-2.855440
H	3.356303	3.008615	1.260489
H	4.874371	2.146893	1.003785
H	-4.605633	0.317369	-1.639307
H	-4.451762	1.524053	-2.907751
H	-3.744924	-0.076639	-3.135140
H	-4.006973	-4.231036	1.631149
H	-2.459622	-4.190599	0.786355
H	-2.836520	-2.971976	2.008897
H	0.582680	-0.593913	-3.951917
H	1.901458	-1.642257	-3.430676
H	0.398689	-1.573410	-2.496970
H	5.076405	4.534814	0.334959
H	5.282232	3.499926	-1.076072
H	3.755755	4.354229	-0.817538

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	1.813652
S1	P5	2.086734
S2	C11	1.808768
S2	P6	2.109959
S3	P5	1.923585
S4	P6	1.911753
P5	O8	1.602710
P5	O7	1.600048
P6	O9	1.588500
P6	O10	1.605145
O7	C12	1.434345
O8	C13	1.433829
O9	C14	1.434590
O10	C15	1.433238
C11	H21	1.090909
C11	H20	1.090509
C12	H23	1.089345
C12	C16	1.512284
C12	H22	1.092314
C13	H24	1.092468
C13	H25	1.089367
C13	C17	1.512031
C14	H26	1.092405
C14	C18	1.508620
C14	H27	1.092172
C15	H29	1.092082
C15	H28	1.094003
C15	C19	1.509332
C16	H32	1.089299
C16	H30	1.089631
C16	H31	1.090314
C17	H35	1.089293
C17	H33	1.090339
C17	H34	1.089515
C18	H37	1.089412
C18	H36	1.090159
C18	H38	1.088460
C19	H39	1.089902
C19	H40	1.089415
C19	H41	1.089469

Total SCF energy

	Value	Units
Total Energy	-2932.90573051	Eh
Nuclear Repulsion	2718.88713299	Eh
Electronic Energy	-5651.79286350	Eh
One Electron Energy	-9459.74296428	Eh
Two Electron Energy	3807.95010078	Eh
Potential Energy	-5858.71172511	Eh
Kinetic Energy	2925.80599460	Eh
Virial Ratio	2.00242659
Dispersion correction	-0.022605223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37704	7.52201	-0.85503
y	3.97601	-3.33874	0.63728
z	-15.49097	14.36391	-1.12706
μ [Debye]			3.94385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90573051	Eh
Final Single Point Energy	-2932.92833573
Nuclear Repulsion	2718.88713299	Eh
Dispersion correction	-0.022605223	Eh

Report data

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