Triazophos_CONF110_water

Title:	Triazophos_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390020
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_CONF110_water
S	4.126406	-0.191388	-0.533389
P	2.281146	-0.051365	-0.045594
O	1.381585	0.249640	-1.368517
O	1.623737	-1.305112	0.676696
O	1.836811	1.153464	0.883472
N	-1.953642	0.280599	-0.963262
N	-0.741608	0.225568	-0.391620
N	-0.549240	0.350894	-2.626469
C	-3.129085	0.247973	-0.179996
C	0.036551	0.269812	-1.430001
C	2.004721	-2.666633	0.384355
C	2.440596	1.368872	2.180339
C	-1.814009	0.356190	-2.289909
C	-4.370905	0.443939	-0.773193
C	-3.028864	0.022071	1.187122
C	-5.512616	0.403576	0.011341
C	-4.180362	-0.009029	1.958987
C	1.537602	-3.115669	-0.977627
C	2.386411	2.840765	2.489862
C	-5.425833	0.178092	1.378206
H	3.087080	-2.764349	0.484807
H	1.538510	-3.255933	1.171257
H	1.885229	0.785814	2.915298
H	3.473444	1.014229	2.172404
H	-2.639742	0.405697	-2.979888
H	-4.468521	0.634964	-1.833014
H	-2.064539	-0.129551	1.649712
H	2.057275	-2.595804	-1.783028
H	1.748236	-4.179602	-1.087312
H	0.464048	-2.972529	-1.101239
H	1.362264	3.213261	2.497310
H	2.810291	3.010363	3.479287
H	2.966519	3.420182	1.772067
H	-6.476520	0.555370	-0.455390
H	-4.096073	-0.182858	3.023374
H	-6.321086	0.151042	1.984365

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	1.913775
P2	O5	1.584995
P2	O3	1.627863
P2	O4	1.589267
O3	C10	1.346590
O4	C11	1.443728
O5	C12	1.446659
N6	C13	1.336115
N6	N7	1.341204
N6	C9	1.412882
N7	C10	1.298354
N8	C10	1.334639
N8	C13	1.308794
C9	C15	1.389276
C9	C14	1.390109
C11	H21	1.091394
C11	H22	1.088045
C11	C18	1.508253
C12	C19	1.505061
C12	H23	1.090208
C12	H24	1.092067
C13	H25	1.077199
C14	C16	1.385867
C14	H26	1.081314
C15	H27	1.080232
C15	C17	1.386611
C16	H34	1.081661
C16	C20	1.388054
C17	C20	1.386910
C17	H35	1.081777
C18	H28	1.090408
C18	H29	1.090115
C18	H30	1.090086
C19	H31	1.089810
C19	H32	1.089679
C19	H33	1.089715
C20	H36	1.081498

Solvation input


CPCM Dielectric	-0.03452887Eh
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	-1596.59472257	Eh
Nuclear Repulsion	1910.13959288	Eh
Electronic Energy	-3506.73431546	Eh
One Electron Energy	-5988.08026617	Eh
Two Electron Energy	2481.34595071	Eh
Potential Energy	-3188.17173900	Eh
Kinetic Energy	1591.57701642	Eh
Virial Ratio	2.00315266
Dispersion correction	-0.015625999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55098	3.65925	-2.89173
y	-2.97030	2.24558	-0.72472
z	11.74777	-10.14908	1.59869
μ [Debye]			8.59832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59472257	Eh
Final Single Point Energy	-1596.61034857
CPCM Dielectric	-0.03452887	Eh
Nuclear Repulsion	1910.13959288	Eh
Dispersion correction	-0.015625999	Eh

Report data

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