Triazophos_CONF62_octanol

Title:	Triazophos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390054
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_CONF62_octanol
S	2.557169	-0.804186	-1.778423
P	2.303544	-0.359138	0.066123
O	0.777504	-0.508880	0.630114
O	3.046823	-1.255887	1.142228
O	2.661876	1.099989	0.560234
N	-2.251539	0.542079	-0.297737
N	-1.477970	-0.328180	0.370127
N	-0.214428	1.187721	-0.691849
C	-3.659476	0.450537	-0.235815
C	-0.284746	0.109989	0.098051
C	3.114758	-2.695219	1.059647
C	3.663513	1.942716	-0.045502
C	-1.478994	1.436437	-0.926349
C	-4.242293	-0.497683	0.595778
C	-4.452921	1.304761	-0.993180
C	-5.623876	-0.580471	0.671346
C	-5.832399	1.211928	-0.903182
C	4.544353	-3.133448	1.242467
C	3.082358	3.313226	-0.269361
C	-6.425660	0.271990	-0.072504
H	2.471506	-3.093134	1.845886
H	2.725054	-3.041084	0.099536
H	4.513177	1.974365	0.637272
H	4.003260	1.505575	-0.986324
H	-1.857165	2.245611	-1.529286
H	-3.626864	-1.164717	1.181947
H	-4.019109	2.043464	-1.653368
H	5.178786	-2.767262	0.434644
H	4.953187	-2.788002	2.192792
H	4.588734	-4.223076	1.237575
H	2.726582	3.757138	0.660924
H	3.854693	3.966537	-0.675500
H	2.258095	3.282865	-0.981679
H	-6.071412	-1.320098	1.322001
H	-6.444421	1.882582	-1.491564
H	-7.503272	0.205302	-0.006012

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	1.914352
P2	O5	1.581644
P2	O4	1.585757
P2	O3	1.633801
O3	C10	1.339576
O4	C11	1.443299
O5	C12	1.442353
N6	C9	1.412268
N6	C13	1.338602
N6	N7	1.342312
N7	C10	1.299923
N8	C13	1.309953
N8	C10	1.338056
C9	C15	1.390272
C9	C14	1.389368
C11	H22	1.092385
C11	C18	1.506390
C11	H21	1.091000
C12	C19	1.505374
C12	H24	1.091635
C12	H23	1.090464
C13	H25	1.077640
C14	H26	1.080408
C14	C16	1.386123
C15	H27	1.081537
C15	C17	1.385524
C16	H34	1.081984
C16	C20	1.386672
C17	H35	1.081915
C17	C20	1.387612
C18	H30	1.090542
C18	H29	1.090686
C18	H28	1.090493
C19	H33	1.089829
C19	H32	1.090076
C19	H31	1.090442
C20	H36	1.081719

Solvation input


CPCM Dielectric	-0.02680951Eh
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	-1596.60272654	Eh
Nuclear Repulsion	1857.52339705	Eh
Electronic Energy	-3454.12612360	Eh
One Electron Energy	-5883.24212796	Eh
Two Electron Energy	2429.11600437	Eh
Potential Energy	-3188.15358458	Eh
Kinetic Energy	1591.55085804	Eh
Virial Ratio	2.00317418
Dispersion correction	-0.014319056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28870	-6.29977	-1.01107
y	2.10344	-1.31882	0.78462
z	3.13544	-2.92113	0.21431
μ [Debye]			3.29828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60272654	Eh
Final Single Point Energy	-1596.6170456
CPCM Dielectric	-0.02680951	Eh
Nuclear Repulsion	1857.52339705	Eh
Dispersion correction	-0.014319056	Eh

Report data

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