Isoxathion_CONF166_gas

Title:	Isoxathion_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382852
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF166_gas
S	-4.116015	0.083619	1.092927
P	-2.403404	-0.143463	0.292916
O	-1.218714	-0.079918	1.428297
O	-1.917594	0.910595	-0.798978
O	-2.090221	-1.481776	-0.503519
O	1.846973	-1.382662	0.753945
N	0.548699	-1.512807	1.122309
C	2.135384	-0.102743	0.499809
C	3.484333	0.218537	0.061281
C	0.064801	-0.308945	1.089728
C	1.023506	0.650446	0.700554
C	-2.601115	2.146839	-1.033351
C	-2.385285	-2.758427	0.092071
C	3.913402	1.544875	0.066571
C	4.354649	-0.775773	-0.384116
C	5.183582	1.872949	-0.371530
C	5.625463	-0.441819	-0.820975
C	-2.209840	3.206780	-0.029983
C	-1.676474	-3.823685	-0.704780
C	6.044074	0.880206	-0.818384
H	0.884436	1.709045	0.572930
H	-2.318705	2.437767	-2.044523
H	-3.680371	1.981725	-1.016865
H	-2.047443	-2.779706	1.130488
H	-3.467749	-2.902650	0.085480
H	3.254550	2.324853	0.425638
H	4.039385	-1.810037	-0.398844
H	-1.132291	3.371411	-0.024031
H	-2.689397	4.150918	-0.289521
H	-2.530575	2.937861	0.976200
H	-0.597360	-3.686987	-0.658717
H	-1.911968	-4.802681	-0.287304
H	-1.990050	-3.818933	-1.748090
H	5.504554	2.905771	-0.360095
H	6.291224	-1.220245	-1.168307
H	7.037480	1.136457	-1.161450

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	P2	1.903844
P2	O3	1.642138
P2	O5	1.588545
P2	O4	1.593513
O3	C10	1.347031
O4	C12	1.431933
O5	C13	1.439315
O6	C8	1.336398
O6	N7	1.355782
N7	C10	1.297884
C8	C9	1.454370
C8	C11	1.357890
C9	C14	1.394023
C9	C15	1.394446
C10	C11	1.411029
C11	H21	1.075295
C12	H22	1.089433
C12	H23	1.091938
C12	C18	1.511065
C13	H25	1.092049
C13	H24	1.092200
C13	C19	1.507368
C14	H26	1.082303
C14	C16	1.383084
C15	C17	1.384680
C15	H27	1.081347
C16	C20	1.387683
C16	H34	1.081608
C17	H35	1.081584
C17	C20	1.386720
C18	H29	1.090290
C18	H28	1.090069
C18	H30	1.089767
C19	H31	1.088713
C19	H32	1.090035
C19	H33	1.089426
C20	H36	1.081764

Total SCF energy

	Value	Units
Total Energy	-1600.36753674	Eh
Nuclear Repulsion	1883.69878240	Eh
Electronic Energy	-3484.06631913	Eh
One Electron Energy	-5940.30479526	Eh
Two Electron Energy	2456.23847613	Eh
Potential Energy	-3195.70008528	Eh
Kinetic Energy	1595.33254855	Eh
Virial Ratio	2.00315607
Dispersion correction	-0.016009055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33014	-4.00543	1.32472
y	3.06799	-2.18909	0.87890
z	-8.04225	7.09363	-0.94863
μ [Debye]			4.70557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36753674	Eh
Final Single Point Energy	-1600.38354579
Nuclear Repulsion	1883.6987824	Eh
Dispersion correction	-0.016009055	Eh

Report data

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