Triazophos_CONF6_octanol

Title:	Triazophos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390055
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_CONF6_octanol
S	1.655353	-2.198838	-0.200318
P	2.204961	-0.406969	0.193983
O	1.306539	0.419507	1.279243
O	3.628206	-0.225606	0.872891
O	2.246892	0.655228	-0.981286
N	-1.934705	0.746002	0.462938
N	-0.698958	0.379711	0.088893
N	-0.691743	1.125028	2.205028
C	-3.036574	0.587400	-0.403592
C	-0.012493	0.627173	1.166589
C	4.229187	-1.217125	1.731350
C	2.499423	0.288519	-2.356636
C	-1.910049	1.183520	1.726653
C	-4.165253	1.380082	-0.238492
C	-2.981962	-0.371297	-1.407264
C	-5.255625	1.191165	-1.073161
C	-4.074127	-0.536773	-2.244652
C	3.588121	-1.269619	3.095944
C	1.209879	0.168459	-3.127443
C	-5.215089	0.235640	-2.078752
H	4.191241	-2.191173	1.239409
H	5.274010	-0.918995	1.803201
H	3.125534	1.085454	-2.755812
H	3.073875	-0.638822	-2.404986
H	-2.787112	1.516488	2.258337
H	-4.200044	2.147687	0.523673
H	-2.102081	-0.988329	-1.528352
H	4.158122	-1.955272	3.724627
H	3.590456	-0.292892	3.580369
H	2.562594	-1.639005	3.057064
H	1.440425	-0.022556	-4.176431
H	0.599230	-0.657292	-2.763139
H	0.624564	1.086903	-3.075696
H	-6.135658	1.806497	-0.940669
H	-4.032126	-1.283595	-3.026659
H	-6.066134	0.096794	-2.732204

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	1.915290
P2	O5	1.584701
P2	O3	1.633406
P2	O4	1.587273
O3	C10	1.340023
O4	C11	1.442650
O5	C12	1.445626
N6	C13	1.337537
N6	N7	1.342069
N6	C9	1.410725
N7	C10	1.301499
N8	C10	1.337010
N8	C13	1.310165
C9	C15	1.389043
C9	C14	1.389071
C11	H22	1.088898
C11	H21	1.091886
C11	C18	1.508588
C12	H23	1.089248
C12	C19	1.507144
C12	H24	1.091922
C13	H25	1.078330
C14	H26	1.082277
C14	C16	1.386100
C15	H27	1.081472
C15	C17	1.386155
C16	H34	1.081964
C16	C20	1.387762
C17	C20	1.387782
C17	H35	1.082147
C18	H28	1.090992
C18	H30	1.090717
C18	H29	1.090261
C19	H33	1.090326
C19	H31	1.090878
C19	H32	1.089713
C20	H36	1.081922

Solvation input


CPCM Dielectric	-0.02694419Eh
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	-1596.60296694	Eh
Nuclear Repulsion	1915.85656935	Eh
Electronic Energy	-3512.45953629	Eh
One Electron Energy	-5999.90927967	Eh
Two Electron Energy	2487.44974338	Eh
Potential Energy	-3188.15062046	Eh
Kinetic Energy	1591.54765352	Eh
Virial Ratio	2.00317635
Dispersion correction	-0.016096035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66824	-1.70139	-1.03314
y	-1.60430	2.01708	0.41278
z	-6.32300	5.51163	-0.81136
μ [Debye]			3.50001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60296694	Eh
Final Single Point Energy	-1596.61906297
CPCM Dielectric	-0.02694419	Eh
Nuclear Repulsion	1915.85656935	Eh
Dispersion correction	-0.016096035	Eh

Report data

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