Triazophos_CONF19_gas

Title:	Triazophos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390143
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_CONF19_gas
S	2.497345	-0.705632	-1.739111
P	2.224584	0.165972	-0.059885
O	0.771569	0.881558	0.161167
O	2.436009	-0.705725	1.254120
O	3.063142	1.479031	0.252108
N	-2.392263	-0.193987	0.028404
N	-1.507312	0.814861	-0.040962
N	-0.454953	-1.132237	0.324595
C	-3.777248	0.037392	-0.080342
C	-0.373043	0.197590	0.142295
C	2.423774	-2.140651	1.266760
C	4.336381	1.731184	-0.347744
C	-1.742624	-1.346244	0.250053
C	-4.627813	-0.997200	-0.449861
C	-4.283174	1.302190	0.188656
C	-5.992354	-0.768878	-0.519663
C	-5.648258	1.519324	0.100260
C	3.832908	-2.684633	1.241375
C	5.442751	0.920564	0.289247
C	-6.509019	0.488176	-0.245690
H	1.906587	-2.419031	2.184577
H	1.840384	-2.523348	0.430055
H	4.282625	1.536563	-1.421511
H	4.504576	2.798179	-0.206060
H	-2.232291	-2.298587	0.373079
H	-4.238160	-1.973462	-0.706512
H	-3.610419	2.102733	0.460591
H	4.434773	-2.276828	2.053142
H	3.808769	-3.769115	1.353049
H	4.320925	-2.459773	0.293207
H	5.468312	1.062149	1.368918
H	5.329221	-0.143137	0.081062
H	6.404163	1.234664	-0.117519
H	-6.651042	-1.577507	-0.806505
H	-6.040776	2.505452	0.309024
H	-7.574171	0.664326	-0.308830

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	1.911516
P2	O5	1.588913
P2	O4	1.590964
P2	O3	1.634680
O3	C10	1.333531
O4	C11	1.435034
O5	C12	1.429875
N6	C9	1.408384
N6	C13	1.341214
N6	N7	1.343772
N7	C10	1.304290
N8	C10	1.344761
N8	C13	1.307460
C9	C14	1.389383
C9	C15	1.388537
C11	H22	1.089438
C11	H21	1.089663
C11	C18	1.510702
C12	H24	1.089423
C12	H23	1.092585
C12	C19	1.512256
C13	H25	1.077899
C14	H26	1.082029
C14	C16	1.385271
C15	H27	1.080471
C15	C17	1.385069
C16	H34	1.081679
C16	C20	1.386430
C17	C20	1.387032
C17	H35	1.081712
C18	H30	1.089837
C18	H29	1.090484
C18	H28	1.089730
C19	H32	1.089812
C19	H31	1.089215
C19	H33	1.090152
C20	H36	1.081464

Total SCF energy

	Value	Units
Total Energy	-1596.57765096	Eh
Nuclear Repulsion	1873.75563210	Eh
Electronic Energy	-3470.33328307	Eh
One Electron Energy	-5914.57077644	Eh
Two Electron Energy	2444.23749338	Eh
Potential Energy	-3188.13151895	Eh
Kinetic Energy	1591.55386799	Eh
Virial Ratio	2.00315653
Dispersion correction	-0.015558045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35194	-10.20367	-0.85173
y	-5.97217	5.31706	-0.65511
z	5.10088	-4.46190	0.63898
μ [Debye]			3.17765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57765096	Eh
Final Single Point Energy	-1596.59320901
Nuclear Repulsion	1873.7556321	Eh
Dispersion correction	-0.015558045	Eh

Report data

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