Triazophos_CONF90_octanol

Title:	Triazophos_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390038
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_CONF90_octanol
S	4.079446	0.491373	-0.500228
P	2.240101	0.182278	-0.079172
O	1.282402	1.167771	-0.958881
O	1.677798	-1.287125	-0.314809
O	1.738469	0.521267	1.385309
N	-2.030825	0.813646	-0.490984
N	-0.787306	0.439728	-0.152847
N	-0.721752	2.018366	-1.742164
C	-3.151011	0.216813	0.126971
C	-0.060098	1.187618	-0.929047
C	2.152460	-2.149818	-1.368640
C	2.498455	0.194662	2.567865
C	-1.969187	1.754615	-1.441634
C	-2.959296	-0.870161	0.971446
C	-4.429369	0.711656	-0.104776
C	-4.054809	-1.461420	1.581004
C	-5.514717	0.104410	0.506519
C	1.700859	-1.699783	-2.735633
C	2.480530	-1.280224	2.885470
C	-5.335948	-0.982416	1.350747
H	3.240815	-2.218390	-1.314739
H	1.741526	-3.128221	-1.125789
H	3.520518	0.561791	2.452461
H	2.024560	0.768717	3.362035
H	-2.833567	2.218733	-1.887285
H	-1.965304	-1.251900	1.155895
H	-4.597343	1.563755	-0.749184
H	2.165912	-0.760392	-3.036298
H	1.992086	-2.454807	-3.466937
H	0.617493	-1.589266	-2.785982
H	2.939410	-1.431658	3.863304
H	1.463084	-1.668518	2.931575
H	3.049371	-1.868301	2.164881
H	-3.898726	-2.304973	2.240446
H	-6.507836	0.490784	0.319225
H	-6.188007	-1.449095	1.826746

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	1.912072
P2	O3	1.631647
P2	O4	1.590866
P2	O5	1.584693
O3	C10	1.342978
O4	C11	1.442256
O5	C12	1.443152
N6	N7	1.341824
N6	C13	1.339014
N6	C9	1.411699
N7	C10	1.300253
N8	C10	1.337568
N8	C13	1.309953
C9	C14	1.389750
C9	C15	1.390243
C11	H22	1.088630
C11	H21	1.091844
C11	C18	1.508358
C12	H23	1.092115
C12	C19	1.508802
C12	H24	1.088495
C13	H25	1.077573
C14	H26	1.080632
C14	C16	1.386109
C15	H27	1.081457
C15	C17	1.385788
C16	H34	1.082039
C16	C20	1.387004
C17	C20	1.387757
C17	H35	1.081965
C18	H29	1.090725
C18	H28	1.090472
C18	H30	1.090152
C19	H31	1.090716
C19	H32	1.089997
C19	H33	1.090258
C20	H36	1.081836

Solvation input


CPCM Dielectric	-0.02927247Eh
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	-1596.60189605	Eh
Nuclear Repulsion	1920.29907642	Eh
Electronic Energy	-3516.90097248	Eh
One Electron Energy	-6008.34467753	Eh
Two Electron Energy	2491.44370506	Eh
Potential Energy	-3188.14385059	Eh
Kinetic Energy	1591.54195454	Eh
Virial Ratio	2.00317927
Dispersion correction	-0.016096724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04190	2.51239	-2.52950
y	-14.12406	12.54029	-1.58377
z	5.79917	-4.92160	0.87757
μ [Debye]			7.90692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60189605	Eh
Final Single Point Energy	-1596.61799278
CPCM Dielectric	-0.02927247	Eh
Nuclear Repulsion	1920.29907642	Eh
Dispersion correction	-0.016096724	Eh

Report data

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