Triazophos_CONF16_gas

Title:	Triazophos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390145
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF16_gas
S	2.455475	-0.968403	-1.408971
P	2.438755	-0.188902	0.335613
O	0.968892	-0.049548	1.038618
O	3.188385	-0.979696	1.495049
O	3.022830	1.272796	0.523444
N	-2.062704	0.603883	-0.213512
N	-1.280171	-0.111825	0.609086
N	-0.060249	1.386016	-0.533634
C	-3.456188	0.409203	-0.255358
C	-0.101742	0.397498	0.374886
C	3.256346	-2.411251	1.515118
C	3.828610	1.928671	-0.465965
C	-1.314174	1.492644	-0.885736
C	-4.160667	0.699907	-1.416206
C	-4.115021	-0.068821	0.869354
C	-5.536981	0.541405	-1.437583
C	-5.488873	-0.237358	0.828782
C	1.928577	-3.070227	1.816774
C	2.994805	2.851201	-1.321783
C	-6.206248	0.073157	-0.317514
H	3.653903	-2.766521	0.561345
H	3.985822	-2.639177	2.291298
H	4.583138	2.480070	0.095243
H	4.342283	1.190609	-1.085923
H	-1.717446	2.203847	-1.588818
H	-3.644066	1.024558	-2.309975
H	-3.551976	-0.306339	1.760641
H	1.486797	-2.682067	2.733536
H	1.214192	-2.936177	1.005119
H	2.084445	-4.142108	1.943640
H	2.461616	3.581298	-0.714368
H	3.646497	3.389820	-2.010963
H	2.262909	2.292409	-1.901408
H	-6.083558	0.769873	-2.342604
H	-6.002183	-0.610541	1.704746
H	-7.279581	-0.057047	-0.340639

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	1.910883
P2	O5	1.585240
P2	O4	1.591098
P2	O3	1.635278
O3	C10	1.336655
O4	C11	1.433308
O5	C12	1.434707
N6	C9	1.407640
N6	C13	1.342415
N6	N7	1.342112
N7	C10	1.304973
N8	C13	1.306780
N8	C10	1.343242
C9	C14	1.388657
C9	C15	1.388361
C11	C18	1.512685
C11	H21	1.092681
C11	H22	1.089285
C12	H23	1.090095
C12	H24	1.092219
C12	C19	1.509542
C13	H25	1.078315
C14	H26	1.082173
C14	C16	1.385576
C15	C17	1.384746
C15	H27	1.080660
C16	H34	1.081669
C16	C20	1.386264
C17	H35	1.081696
C17	C20	1.387458
C18	H29	1.089541
C18	H30	1.090559
C18	H28	1.089170
C19	H31	1.089167
C19	H32	1.090771
C19	H33	1.088065
C20	H36	1.081449

Total SCF energy

	Value	Units
Total Energy	-1596.57780646	Eh
Nuclear Repulsion	1891.39131511	Eh
Electronic Energy	-3487.96912157	Eh
One Electron Energy	-5949.99914374	Eh
Two Electron Energy	2462.03002217	Eh
Potential Energy	-3188.13814116	Eh
Kinetic Energy	1591.56033470	Eh
Virial Ratio	2.00315255
Dispersion correction	-0.015552194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91116	-0.14083	-1.05199
y	-0.19301	0.56859	0.37559
z	-0.56626	0.44443	-0.12183
μ [Debye]			2.85609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57780646	Eh
Final Single Point Energy	-1596.59335865
Nuclear Repulsion	1891.39131511	Eh
Dispersion correction	-0.015552194	Eh

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