Triazophos_CONF19_octanol

Title:	Triazophos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390087
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_CONF19_octanol
S	2.512175	-0.511029	-1.903193
P	2.228743	0.233304	-0.161368
O	0.759195	0.905718	0.098170
O	2.457139	-0.712156	1.093252
O	3.028728	1.546016	0.231902
N	-2.387328	-0.211292	-0.020208
N	-1.520408	0.815146	-0.001475
N	-0.424628	-1.138537	0.056975
C	-3.781016	0.017784	-0.059970
C	-0.376442	0.198772	0.047221
C	2.454760	-2.155255	1.057785
C	4.370026	1.797712	-0.234715
C	-1.714124	-1.367486	0.014296
C	-4.665120	-1.049477	-0.176984
C	-4.259408	1.319940	0.018342
C	-6.028599	-0.804597	-0.209795
C	-5.626665	1.548236	-0.020221
C	3.824241	-2.678294	1.404849
C	5.385607	0.831469	0.323664
C	-6.517805	0.491697	-0.132753
H	1.710237	-2.478784	1.784106
H	2.140616	-2.509719	0.076091
H	4.377238	1.787497	-1.326354
H	4.582147	2.813975	0.092407
H	-2.178439	-2.339726	0.011892
H	-4.316246	-2.070611	-0.247909
H	-3.574881	2.151155	0.108278
H	4.163445	-2.315353	2.375435
H	3.785495	-3.767651	1.452106
H	4.561994	-2.404357	0.650292
H	5.352950	0.793303	1.412494
H	5.255146	-0.177617	-0.068340
H	6.381771	1.165563	0.030821
H	-6.710617	-1.639689	-0.300870
H	-5.992292	2.564826	0.040842
H	-7.583635	0.675361	-0.161188

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	1.915286
P2	O5	1.586773
P2	O4	1.587492
P2	O3	1.636787
O3	C10	1.338671
O4	C11	1.443537
O5	C12	1.442277
N6	C9	1.412948
N6	C13	1.338349
N6	N7	1.343680
N7	C10	1.300364
N8	C10	1.338212
N8	C13	1.310358
C9	C14	1.390819
C9	C15	1.389461
C11	H21	1.089279
C11	H22	1.089979
C11	C18	1.506486
C12	H24	1.088483
C12	H23	1.091711
C12	C19	1.508913
C13	H25	1.077425
C14	H26	1.081415
C14	C16	1.385683
C15	H27	1.080548
C15	C17	1.386722
C16	H34	1.082045
C16	C20	1.387673
C17	C20	1.386747
C17	H35	1.082066
C18	H28	1.090331
C18	H29	1.091070
C18	H30	1.090265
C19	H32	1.090386
C19	H31	1.089988
C19	H33	1.090742
C20	H36	1.081912

Solvation input


CPCM Dielectric	-0.02628836Eh
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	-1596.60139851	Eh
Nuclear Repulsion	1870.93686532	Eh
Electronic Energy	-3467.53826383	Eh
One Electron Energy	-5909.89900317	Eh
Two Electron Energy	2442.36073935	Eh
Potential Energy	-3188.13858810	Eh
Kinetic Energy	1591.53718959	Eh
Virial Ratio	2.00318196
Dispersion correction	-0.015535943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33520	-10.22059	-0.88539
y	-6.59250	5.34094	-1.25156
z	6.34254	-5.41367	0.92888
μ [Debye]			4.55623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60139851	Eh
Final Single Point Energy	-1596.61693445
CPCM Dielectric	-0.02628836	Eh
Nuclear Repulsion	1870.93686532	Eh
Dispersion correction	-0.015535943	Eh

Report data

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