Triazophos_CONF12_octanol

Title:	Triazophos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390093
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_CONF12_octanol
S	2.463098	-0.751386	-1.847376
P	2.221401	0.171673	-0.186389
O	0.762151	0.879204	0.029105
O	2.469994	-0.644985	1.151036
O	3.024172	1.516845	0.055303
N	-2.404181	-0.183257	0.034015
N	-1.514862	0.811837	-0.120723
N	-0.466259	-1.116601	0.333699
C	-3.792458	0.058150	-0.064793
C	-0.386602	0.194007	0.073856
C	2.505811	-2.083114	1.249270
C	4.354689	1.743486	-0.447093
C	-1.759675	-1.324168	0.305079
C	-4.678889	-1.006288	-0.186577
C	-4.262226	1.365344	-0.034984
C	-6.039832	-0.754416	-0.258168
C	-5.626092	1.601222	-0.120146
C	3.929214	-2.573727	1.320328
C	5.406926	1.048519	0.379948
C	-6.521110	0.546763	-0.226330
H	1.957334	-2.327514	2.158360
H	1.976923	-2.534104	0.410088
H	4.406221	1.436813	-1.493942
H	4.481431	2.824130	-0.409185
H	-2.250438	-2.266559	0.486417
H	-4.329168	-2.028710	-0.237678
H	-3.573565	2.193431	0.056358
H	4.475063	-2.112149	2.143822
H	3.925348	-3.651867	1.486559
H	4.466303	-2.382522	0.390859
H	5.362953	-0.036053	0.277226
H	6.391866	1.370558	0.039672
H	5.318607	1.303881	1.436226
H	-6.725451	-1.586679	-0.348925
H	-5.987192	2.621077	-0.098060
H	-7.584568	0.736423	-0.288038

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	1.915550
P2	O5	1.585038
P2	O4	1.586642
P2	O3	1.635985
O3	C10	1.338331
O4	C11	1.441925
O5	C12	1.440154
N6	C9	1.412570
N6	C13	1.338111
N6	N7	1.343519
N7	C10	1.300979
N8	C10	1.338491
N8	C13	1.310278
C9	C14	1.390546
C9	C15	1.389362
C11	H21	1.089497
C11	C18	1.507258
C11	H22	1.089652
C12	H23	1.092061
C12	H24	1.088711
C12	C19	1.508038
C13	H25	1.077883
C14	H26	1.081787
C14	C16	1.385904
C15	H27	1.080891
C15	C17	1.386730
C16	H34	1.082115
C16	C20	1.387699
C17	H35	1.082121
C17	C20	1.387161
C18	H28	1.090481
C18	H29	1.090887
C18	H30	1.090384
C19	H31	1.090313
C19	H32	1.090690
C19	H33	1.090290
C20	H36	1.081999

Solvation input


CPCM Dielectric	-0.02633779Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60216261	Eh
Nuclear Repulsion	1868.58718267	Eh
Electronic Energy	-3465.18934528	Eh
One Electron Energy	-5905.22213284	Eh
Two Electron Energy	2440.03278756	Eh
Potential Energy	-3188.13939543	Eh
Kinetic Energy	1591.53723282	Eh
Virial Ratio	2.00318241
Dispersion correction	-0.015487749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73330	-10.61216	-0.87887
y	-5.32337	4.24804	-1.07532
z	6.41122	-5.34750	1.06371
μ [Debye]			4.44648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60216261	Eh
Final Single Point Energy	-1596.61765036
CPCM Dielectric	-0.02633779	Eh
Nuclear Repulsion	1868.58718267	Eh
Dispersion correction	-0.015487749	Eh

Report data

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