Triazophos_CONF35_gas

Title:	Triazophos_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390130
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_CONF35_gas
S	1.479043	-2.370663	0.401703
P	2.154740	-0.585760	0.318149
O	1.346366	0.504255	1.245271
O	3.614639	-0.309805	0.872123
O	2.259289	0.126537	-1.092661
N	-1.870395	0.844573	0.339729
N	-0.638948	0.402669	0.039952
N	-0.650677	1.363131	2.068056
C	-2.957654	0.621397	-0.524538
C	0.041851	0.738176	1.103899
C	4.045383	-0.856604	2.127630
C	1.654042	-0.368950	-2.295334
C	-1.853299	1.409841	1.557341
C	-2.982718	-0.526965	-1.305003
C	-3.994262	1.542570	-0.583849
C	-4.065608	-0.753762	-2.137716
C	-5.079057	1.294710	-1.409907
C	5.050501	-1.958382	1.893146
C	1.026399	0.782311	-3.041345
C	-5.118348	0.148884	-2.189330
H	4.480965	-0.028012	2.685910
H	3.196255	-1.232319	2.703758
H	2.439841	-0.841796	-2.886169
H	0.910798	-1.129964	-2.055959
H	-2.730978	1.814888	2.035932
H	-2.164664	-1.232052	-1.248809
H	-3.950673	2.458674	-0.009075
H	5.424475	-2.325950	2.848978
H	4.592638	-2.793249	1.364258
H	5.901003	-1.601152	1.313547
H	0.212206	1.217998	-2.466221
H	1.754700	1.559924	-3.266853
H	0.620083	0.420917	-3.986134
H	-4.089150	-1.648665	-2.744774
H	-5.887643	2.011636	-1.455253
H	-5.962948	-0.037583	-2.838499

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	1.910347
P2	O4	1.585668
P2	O3	1.643520
P2	O5	1.583882
O3	C10	1.332841
O4	C11	1.435558
O5	C12	1.434662
N6	C13	1.342535
N6	N7	1.342240
N6	C9	1.406733
N7	C10	1.306918
N8	C13	1.307406
N8	C10	1.341552
C9	C14	1.388701
C9	C15	1.388032
C11	C18	1.509689
C11	H22	1.092750
C11	H21	1.089942
C12	H23	1.090940
C12	C19	1.508599
C12	H24	1.090346
C13	H25	1.078625
C14	H26	1.081442
C14	C16	1.384738
C15	H27	1.082364
C15	C17	1.385852
C16	H34	1.081631
C16	C20	1.387694
C17	H35	1.081596
C17	C20	1.386348
C18	H28	1.090219
C18	H29	1.089203
C18	H30	1.089450
C19	H33	1.090103
C19	H32	1.089017
C19	H31	1.087888
C20	H36	1.081452

Total SCF energy

	Value	Units
Total Energy	-1596.57828292	Eh
Nuclear Repulsion	1915.86207515	Eh
Electronic Energy	-3512.44035808	Eh
One Electron Energy	-5998.64121943	Eh
Two Electron Energy	2486.20086135	Eh
Potential Energy	-3188.14651916	Eh
Kinetic Energy	1591.56823623	Eh
Virial Ratio	2.00314787
Dispersion correction	-0.016258793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.70545	-2.85216	-1.14671
y	-1.16804	1.57142	0.40338
z	-8.82278	8.08618	-0.73660
μ [Debye]			3.61278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57828292	Eh
Final Single Point Energy	-1596.59454172
Nuclear Repulsion	1915.86207515	Eh
Dispersion correction	-0.016258793	Eh

Report data

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