Triazophos_CONF106_octanol

Title:	Triazophos_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390099
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_CONF106_octanol
S	1.525651	-0.975271	-2.046903
P	2.108676	-0.014030	-0.502009
O	1.015755	1.016133	0.153368
O	2.525672	-0.991026	0.678431
O	3.248778	1.081954	-0.654698
N	-2.228387	0.227236	0.429900
N	-1.231076	0.754551	-0.290771
N	-0.462610	-0.015887	1.669043
C	-3.540244	0.159590	-0.087525
C	-0.209804	0.580661	0.497068
C	3.084553	-0.529720	1.932105
C	4.356408	0.924602	-1.564034
C	-1.752642	-0.233291	1.593502
C	-4.628652	0.260362	0.767837
C	-3.718189	-0.011141	-1.454359
C	-5.910051	0.175502	0.243241
C	-5.003925	-0.079812	-1.965567
C	2.677598	-1.490322	3.018274
C	5.364806	-0.091947	-1.086913
C	-6.102269	0.009968	-1.121038
H	4.169462	-0.495852	1.822580
H	2.737383	0.478574	2.165047
H	3.974546	0.666792	-2.553992
H	4.803977	1.915089	-1.624820
H	-2.364604	-0.719096	2.337451
H	-4.487507	0.418818	1.829426
H	-2.860249	-0.095805	-2.107670
H	3.015736	-2.504921	2.807154
H	3.132415	-1.176496	3.958402
H	1.596608	-1.500538	3.154517
H	5.735764	0.145553	-0.089570
H	4.962090	-1.105550	-1.081015
H	6.216773	-0.083370	-1.767954
H	-6.761027	0.255625	0.906585
H	-5.144346	-0.211839	-3.030368
H	-7.104495	-0.045186	-1.524948

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	1.910654
P2	O5	1.588813
P2	O4	1.588032
P2	O3	1.638667
O3	C10	1.345273
O4	C11	1.448050
O5	C12	1.441699
N6	C9	1.411833
N6	N7	1.338677
N6	C13	1.338801
N7	C10	1.301509
N8	C13	1.310402
N8	C10	1.339144
C9	C14	1.387959
C9	C15	1.388902
C11	H21	1.090949
C11	C18	1.506032
C11	H22	1.091534
C12	C19	1.509266
C12	H24	1.088613
C12	H23	1.091926
C13	H25	1.078872
C14	H26	1.082590
C14	C16	1.387222
C15	C17	1.385340
C15	H27	1.081686
C16	H34	1.081945
C16	C20	1.387662
C17	H35	1.082105
C17	C20	1.388398
C18	H28	1.090101
C18	H29	1.090498
C18	H30	1.089590
C19	H33	1.090751
C19	H31	1.090279
C19	H32	1.090691
C20	H36	1.081962

Solvation input


CPCM Dielectric	-0.02935090Eh
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	-1596.60244347	Eh
Nuclear Repulsion	1885.45334955	Eh
Electronic Energy	-3482.05579302	Eh
One Electron Energy	-5939.11802089	Eh
Two Electron Energy	2457.06222787	Eh
Potential Energy	-3188.13145263	Eh
Kinetic Energy	1591.52900916	Eh
Virial Ratio	2.00318777
Dispersion correction	-0.015984254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28560	-9.65536	-0.36976
y	-3.36273	3.44487	0.08214
z	7.13790	-5.66200	1.47591
μ [Debye]			3.87304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60244347	Eh
Final Single Point Energy	-1596.61842772
CPCM Dielectric	-0.0293509	Eh
Nuclear Repulsion	1885.45334955	Eh
Dispersion correction	-0.015984254	Eh

Report data

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