Triazophos_CONF58_octanol

Title:	Triazophos_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390057
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_CONF58_octanol
S	2.611456	-0.755263	-1.628879
P	2.299232	0.098325	0.057843
O	0.831288	0.796691	0.239203
O	2.372694	-0.763903	1.385873
O	3.203809	1.351121	0.421541
N	-2.340282	-0.214282	-0.046809
N	-1.435973	0.778676	-0.017616
N	-0.425936	-1.210019	0.203392
C	-3.721240	0.059788	-0.160704
C	-0.323238	0.121783	0.134467
C	3.230188	-1.920704	1.514281
C	3.823030	2.200613	-0.570226
C	-1.717628	-1.391381	0.085103
C	-4.623505	-0.975863	-0.378136
C	-4.169402	1.369872	-0.046883
C	-5.977397	-0.693699	-0.463947
C	-5.526830	1.636733	-0.144904
C	2.446832	-3.193406	1.322997
C	5.269957	1.823268	-0.755661
C	-6.437191	0.610595	-0.349263
H	4.059614	-1.860689	0.806806
H	3.648142	-1.859767	2.518294
H	3.277153	2.147083	-1.513529
H	3.724063	3.215195	-0.186364
H	-2.221476	-2.343604	0.105807
H	-4.294017	-2.000101	-0.489790
H	-3.469869	2.176621	0.119599
H	3.104719	-4.044788	1.500431
H	1.615936	-3.261397	2.025194
H	2.055707	-3.276280	0.309630
H	5.815971	1.863723	0.187399
H	5.372109	0.823033	-1.176581
H	5.740220	2.527209	-1.443679
H	-6.674095	-1.504829	-0.629954
H	-5.870135	2.659015	-0.055346
H	-7.495400	0.824359	-0.420814

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	1.916019
P2	O5	1.587461
P2	O4	1.585086
P2	O3	1.635685
O3	C10	1.341417
O4	C11	1.445674
O5	C12	1.445224
N6	C9	1.412491
N6	C13	1.338156
N6	N7	1.343351
N7	C10	1.301083
N8	C10	1.337533
N8	C13	1.309715
C9	C14	1.390659
C9	C15	1.389289
C11	H22	1.089239
C11	H21	1.091820
C11	C18	1.506654
C12	H24	1.089276
C12	H23	1.091177
C12	C19	1.506776
C13	H25	1.077506
C14	H26	1.081708
C14	C16	1.385642
C15	H27	1.080697
C15	C17	1.386879
C16	H34	1.082071
C16	C20	1.387712
C17	H35	1.082100
C17	C20	1.386895
C18	H29	1.089996
C18	H30	1.089385
C18	H28	1.090481
C19	H32	1.089990
C19	H33	1.090894
C19	H31	1.090472
C20	H36	1.081952

Solvation input


CPCM Dielectric	-0.02689235Eh
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	-1596.60130366	Eh
Nuclear Repulsion	1867.52921470	Eh
Electronic Energy	-3464.13051836	Eh
One Electron Energy	-5903.33160481	Eh
Two Electron Energy	2439.20108645	Eh
Potential Energy	-3188.13118686	Eh
Kinetic Energy	1591.52988319	Eh
Virial Ratio	2.00318651
Dispersion correction	-0.014936363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07627	-6.98706	-0.91079
y	-2.98841	2.47137	-0.51704
z	2.11505	-1.59202	0.52302
μ [Debye]			2.97555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60130366	Eh
Final Single Point Energy	-1596.61624002
CPCM Dielectric	-0.02689235	Eh
Nuclear Repulsion	1867.5292147	Eh
Dispersion correction	-0.014936363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License