Triazophos_CONF109_gas

Title:	Triazophos_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390151
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_CONF109_gas
S	3.967266	-0.088795	-0.851006
P	2.219964	-0.095511	-0.091474
O	1.137940	-0.714753	-1.159727
O	1.951627	-0.911872	1.244427
O	1.578442	1.289684	0.355820
N	-2.139626	-0.603695	-0.434860
N	-1.023008	0.039204	-0.801511
N	-0.597380	-2.137419	-0.459442
C	-3.359719	0.076566	-0.259734
C	-0.138549	-0.921991	-0.800866
C	2.790496	-2.001441	1.656417
C	1.561564	2.400135	-0.554954
C	-1.861628	-1.901995	-0.228572
C	-4.555786	-0.575079	-0.526509
C	-3.352658	1.389644	0.189896
C	-5.754090	0.086854	-0.311774
C	-4.556643	2.044640	0.385169
C	2.610708	-3.236660	0.803951
C	2.590498	3.426637	-0.145060
C	-5.759343	1.395930	0.143861
H	3.832714	-1.674292	1.652211
H	2.500040	-2.192457	2.688705
H	1.740913	2.069202	-1.581240
H	0.549227	2.801581	-0.518093
H	-2.593885	-2.621093	0.103155
H	-4.558132	-1.582947	-0.920695
H	-2.411894	1.884748	0.385121
H	3.173255	-4.060269	1.245302
H	1.563689	-3.528652	0.738526
H	2.988957	-3.082994	-0.206425
H	2.526936	4.294173	-0.802546
H	2.426657	3.766028	0.877292
H	3.597270	3.017580	-0.219091
H	-6.686262	-0.421012	-0.518889
H	-4.553444	3.068244	0.734534
H	-6.696565	1.911570	0.302737

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	1.905255
P2	O3	1.641768
P2	O5	1.590719
P2	O4	1.588421
O3	C10	1.342070
O4	C11	1.435478
O5	C12	1.436278
N6	C9	1.407853
N6	C13	1.343659
N6	N7	1.339622
N7	C10	1.306202
N8	C13	1.306541
N8	C10	1.343265
C9	C15	1.387945
C9	C14	1.387943
C11	H21	1.092366
C11	H22	1.089252
C11	C18	1.511552
C12	H23	1.093136
C12	C19	1.510107
C12	H24	1.089653
C13	H25	1.078585
C14	H26	1.082213
C14	C16	1.385712
C15	H27	1.080869
C15	C17	1.384461
C16	C20	1.386114
C16	H34	1.081559
C17	H35	1.081587
C17	C20	1.387639
C18	H28	1.090679
C18	H30	1.089745
C18	H29	1.088939
C19	H33	1.089219
C19	H32	1.089603
C19	H31	1.090388
C20	H36	1.081439

Total SCF energy

	Value	Units
Total Energy	-1596.57624603	Eh
Nuclear Repulsion	1910.30141422	Eh
Electronic Energy	-3506.87766025	Eh
One Electron Energy	-5987.48779209	Eh
Two Electron Energy	2480.61013184	Eh
Potential Energy	-3188.13922135	Eh
Kinetic Energy	1591.56297532	Eh
Virial Ratio	2.00314990
Dispersion correction	-0.016272073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48307	1.36353	-2.11954
y	4.35621	-4.11594	0.24027
z	5.56265	-4.82241	0.74024
μ [Debye]			5.73915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57624603	Eh
Final Single Point Energy	-1596.59251811
Nuclear Repulsion	1910.30141422	Eh
Dispersion correction	-0.016272073	Eh

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