Triazophos_CONF4_water

Title:	Triazophos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390001
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_CONF4_water
S	2.502188	-1.244991	-1.498303
P	2.315873	-0.323769	0.169850
O	0.934209	0.525372	0.364569
O	2.331140	-1.164227	1.514884
O	3.360621	0.830320	0.482221
N	-2.315537	-0.110130	-0.009443
N	-1.294656	0.759343	-0.035450
N	-0.562636	-1.307081	0.463292
C	-3.647892	0.305577	-0.228264
C	-0.292038	-0.016336	0.253283
C	2.972848	-2.453283	1.625004
C	3.938388	1.665580	-0.545384
C	-1.860100	-1.329689	0.286732
C	-4.596493	-0.617749	-0.649743
C	-3.995492	1.633184	-0.016294
C	-5.907229	-0.207923	-0.836949
C	-5.308243	2.030894	-0.220121
C	4.472599	-2.331989	1.712597
C	2.954879	2.660646	-1.109557
C	-6.268844	1.115199	-0.625039
H	2.559434	-2.890179	2.531746
H	2.672902	-3.078368	0.782345
H	4.763889	2.172344	-0.049882
H	4.353925	1.030921	-1.330019
H	-2.492442	-2.196736	0.389479
H	-4.324886	-1.646134	-0.847105
H	-3.255779	2.350386	0.309813
H	4.775388	-1.691041	2.540156
H	4.897407	-3.321514	1.882919
H	4.905394	-1.942369	0.790632
H	3.488178	3.333258	-1.781645
H	2.165520	2.180151	-1.687917
H	2.499631	3.264866	-0.325241
H	-6.645091	-0.929632	-1.160279
H	-5.577898	3.065689	-0.056939
H	-7.291862	1.431045	-0.778727

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	1.914706
P2	O4	1.586102
P2	O5	1.587764
P2	O3	1.633386
O3	C10	1.345182
O4	C11	1.444154
O5	C12	1.444800
N6	C9	1.412751
N6	C13	1.335091
N6	N7	1.341215
N7	C10	1.300111
N8	C10	1.335421
N8	C13	1.309617
C9	C15	1.388631
C9	C14	1.389251
C11	C18	1.507195
C11	H22	1.091225
C11	H21	1.088104
C12	H24	1.091382
C12	C19	1.508555
C12	H23	1.088018
C13	H25	1.078046
C14	H26	1.081803
C14	C16	1.386013
C15	H27	1.080694
C15	C17	1.386735
C16	H34	1.081594
C16	C20	1.387920
C17	H35	1.081731
C17	C20	1.387519
C18	H28	1.089656
C18	H29	1.090244
C18	H30	1.090475
C19	H32	1.090167
C19	H33	1.089717
C19	H31	1.090191
C20	H36	1.081640

Solvation input


CPCM Dielectric	-0.03140091Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59471725	Eh
Nuclear Repulsion	1875.28233448	Eh
Electronic Energy	-3471.87705173	Eh
One Electron Energy	-5919.05241218	Eh
Two Electron Energy	2447.17536045	Eh
Potential Energy	-3188.16874974	Eh
Kinetic Energy	1591.57403249	Eh
Virial Ratio	2.00315454
Dispersion correction	-0.015050257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12539	-6.31922	-1.19383
y	2.53771	-2.78073	-0.24302
z	1.16094	-0.73199	0.42895
μ [Debye]			3.28304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59471725	Eh
Final Single Point Energy	-1596.60976751
CPCM Dielectric	-0.03140091	Eh
Nuclear Repulsion	1875.28233448	Eh
Dispersion correction	-0.015050257	Eh

Report data

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