Triazophos_CONF5_octanol

Title:	Triazophos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390062
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_CONF5_octanol
S	1.921625	-0.925214	-1.693689
P	2.210471	-0.210925	0.059420
O	1.433365	1.181635	0.417798
O	1.803839	-1.083873	1.317450
O	3.687887	0.241000	0.419235
N	-1.904319	0.944195	0.150538
N	-0.718046	0.320592	0.206297
N	-0.443692	2.541810	0.349585
C	-3.094935	0.211444	-0.033052
C	0.103846	1.322077	0.322052
C	1.823879	-2.527556	1.309678
C	4.634901	0.707655	-0.562930
C	-1.719996	2.266441	0.236183
C	-3.040055	-1.013456	-0.686789
C	-4.301400	0.714178	0.436266
C	-4.207725	-1.736623	-0.870638
C	-5.463803	-0.013199	0.229718
C	0.439931	-3.081108	1.086351
C	4.320883	2.096500	-1.060471
C	-5.422533	-1.239753	-0.418439
H	2.521977	-2.896141	0.555383
H	2.211967	-2.815535	2.286175
H	5.594733	0.685915	-0.049751
H	4.679049	-0.005882	-1.388251
H	-2.524790	2.983654	0.196473
H	-2.096629	-1.393710	-1.054900
H	-4.343494	1.654382	0.970951
H	0.066793	-2.840095	0.091461
H	0.473288	-4.167099	1.178331
H	-0.266399	-2.703695	1.826196
H	3.395779	2.128713	-1.637156
H	4.249105	2.812277	-0.241280
H	5.127458	2.422742	-1.718423
H	-4.164605	-2.690958	-1.379115
H	-6.404433	0.378908	0.593412
H	-6.332130	-1.806178	-0.568207

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	1.914950
P2	O4	1.584307
P2	O5	1.586336
P2	O3	1.634488
O3	C10	1.340340
O4	C11	1.443843
O5	C12	1.441961
N6	C9	1.410034
N6	C13	1.337776
N6	N7	1.341355
N7	C10	1.300722
N8	C10	1.337275
N8	C13	1.310588
C9	C15	1.388726
C9	C14	1.389519
C11	H22	1.089537
C11	C18	1.507185
C11	H21	1.091859
C12	H24	1.091897
C12	C19	1.508325
C12	H23	1.088624
C13	H25	1.078733
C14	H26	1.081735
C14	C16	1.385722
C15	H27	1.082425
C15	C17	1.386694
C16	H34	1.082203
C16	C20	1.388208
C17	C20	1.387892
C17	H35	1.082038
C18	H29	1.090390
C18	H30	1.090281
C18	H28	1.089553
C19	H32	1.090212
C19	H31	1.090606
C19	H33	1.090824
C20	H36	1.081959

Solvation input


CPCM Dielectric	-0.02672229Eh
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	-1596.60282059	Eh
Nuclear Repulsion	1920.86949320	Eh
Electronic Energy	-3517.47231379	Eh
One Electron Energy	-6009.93429347	Eh
Two Electron Energy	2492.46197968	Eh
Potential Energy	-3188.16437058	Eh
Kinetic Energy	1591.56154998	Eh
Virial Ratio	2.00316750
Dispersion correction	-0.016305303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29142	-0.94440	-1.23582
y	-6.89967	6.30895	-0.59073
z	0.10146	0.23730	0.33876
μ [Debye]			3.58653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60282059	Eh
Final Single Point Energy	-1596.6191259
CPCM Dielectric	-0.02672229	Eh
Nuclear Repulsion	1920.8694932	Eh
Dispersion correction	-0.016305303	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License