Triazophos_CONF45_octanol

Title:	Triazophos_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390066
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_CONF45_octanol
S	2.533304	-0.020551	-2.163046
P	2.384910	-0.312448	-0.280599
O	0.906245	-0.800525	0.249712
O	3.247276	-1.531493	0.236436
O	2.732485	0.885472	0.701794
N	-2.183685	0.438196	-0.035065
N	-1.368687	-0.609211	0.175341
N	-0.176242	1.257213	-0.172002
C	-3.587384	0.278491	-0.023134
C	-0.194661	-0.056987	0.082597
C	3.340492	-1.952321	1.621087
C	2.963485	2.247541	0.282436
C	-1.453519	1.540694	-0.240897
C	-4.129332	-0.964778	0.278672
C	-4.417524	1.355057	-0.315668
C	-5.507058	-1.122812	0.290214
C	-5.791969	1.181424	-0.296359
C	2.678107	-3.293146	1.802593
C	4.433422	2.504764	0.078239
C	-6.344894	-0.055007	0.005884
H	4.406374	-2.007885	1.839340
H	2.907114	-1.207614	2.290204
H	2.395972	2.460107	-0.623594
H	2.559120	2.865039	1.083311
H	-1.870763	2.516208	-0.430223
H	-3.487475	-1.804561	0.502526
H	-4.017448	2.329210	-0.560807
H	3.098439	-4.041712	1.130687
H	2.845012	-3.633824	2.825367
H	1.601841	-3.241466	1.639827
H	5.010703	2.282276	0.976141
H	4.831527	1.916789	-0.749338
H	4.581297	3.559094	-0.160487
H	-5.922958	-2.093742	0.525259
H	-6.431553	2.024060	-0.523372
H	-7.418982	-0.184198	0.017867

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	1.910715
P2	O4	1.580212
P2	O5	1.587739
P2	O3	1.644962
O3	C10	1.338944
O4	C11	1.450188
O5	C12	1.443764
N6	C9	1.412805
N6	C13	1.338287
N6	N7	1.343709
N7	C10	1.300727
N8	C13	1.310170
N8	C10	1.338761
C9	C15	1.390576
C9	C14	1.389429
C11	C18	1.506489
C11	H22	1.090927
C11	H21	1.089416
C12	H24	1.089135
C12	C19	1.506179
C12	H23	1.090021
C13	H25	1.077759
C14	H26	1.080429
C14	C16	1.386808
C15	C17	1.385504
C15	H27	1.081262
C16	H34	1.082092
C16	C20	1.386730
C17	H35	1.081960
C17	C20	1.387746
C18	H30	1.089730
C18	H29	1.090865
C18	H28	1.090178
C19	H33	1.091086
C19	H32	1.090452
C19	H31	1.090405
C20	H36	1.081896

Solvation input


CPCM Dielectric	-0.02709301Eh
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	-1596.60184157	Eh
Nuclear Repulsion	1873.47105544	Eh
Electronic Energy	-3470.07289700	Eh
One Electron Energy	-5914.88211885	Eh
Two Electron Energy	2444.80922185	Eh
Potential Energy	-3188.12582237	Eh
Kinetic Energy	1591.52398080	Eh
Virial Ratio	2.00319057
Dispersion correction	-0.015072591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56802	-4.04499	-1.47697
y	1.73847	-0.38926	1.34921
z	9.81522	-7.99699	1.81823
μ [Debye]			6.87122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60184157	Eh
Final Single Point Energy	-1596.61691416
CPCM Dielectric	-0.02709301	Eh
Nuclear Repulsion	1873.47105544	Eh
Dispersion correction	-0.015072591	Eh

Report data

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