Triazophos_CONF36_octanol

Title:	Triazophos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390070
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_CONF36_octanol
S	1.442607	-2.271085	0.461102
P	2.084105	-0.469353	0.360137
O	1.235787	0.651403	1.194907
O	3.520751	-0.170707	0.964959
O	2.164410	0.229923	-1.058783
N	-1.989226	0.934595	0.301264
N	-0.771158	0.442946	0.025003
N	-0.731941	1.617415	1.936701
C	-3.098540	0.645740	-0.521508
C	-0.074902	0.882934	1.033468
C	4.039790	-0.845523	2.131805
C	2.389990	-0.503601	-2.283785
C	-1.945669	1.629377	1.442955
C	-4.133267	1.565437	-0.634388
C	-3.142944	-0.563882	-1.202435
C	-5.232752	1.256159	-1.420800
C	-4.241719	-0.852436	-1.997062
C	5.111846	-1.824373	1.728355
C	1.095838	-0.711704	-3.026351
C	-5.290989	0.050148	-2.105272
H	4.437810	-0.062481	2.777565
H	3.236529	-1.346074	2.676249
H	3.084446	0.105728	-2.860773
H	2.880964	-1.455636	-2.072701
H	-2.810024	2.104600	1.879439
H	-4.084425	2.521140	-0.128180
H	-2.335224	-1.277068	-1.106897
H	5.540684	-2.279003	2.622521
H	4.708653	-2.623137	1.105022
H	5.918875	-1.331207	1.185343
H	0.422531	-1.375363	-2.484676
H	0.583727	0.233078	-3.210360
H	1.311239	-1.168642	-3.992990
H	-6.040410	1.971248	-1.506557
H	-4.277974	-1.794986	-2.527447
H	-6.147558	-0.183712	-2.723714

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	1.915190
P2	O4	1.587120
P2	O3	1.634802
P2	O5	1.583910
O3	C10	1.340737
O4	C11	1.444406
O5	C12	1.445536
N6	C13	1.337190
N6	N7	1.342285
N6	C9	1.411017
N7	C10	1.302061
N8	C10	1.336784
N8	C13	1.310368
C9	C15	1.388819
C9	C14	1.388972
C11	H21	1.090220
C11	C18	1.506726
C11	H22	1.091879
C12	H23	1.089250
C12	C19	1.506499
C12	H24	1.091780
C13	H25	1.078640
C14	H26	1.082590
C14	C16	1.386710
C15	C17	1.386363
C15	H27	1.081746
C16	H34	1.082136
C16	C20	1.387932
C17	H35	1.082138
C17	C20	1.388285
C18	H30	1.090583
C18	H28	1.090928
C18	H29	1.090474
C19	H32	1.090289
C19	H33	1.090679
C19	H31	1.089586
C20	H36	1.082068

Solvation input


CPCM Dielectric	-0.02720039Eh
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	-1596.60301561	Eh
Nuclear Repulsion	1904.30441791	Eh
Electronic Energy	-3500.90743352	Eh
One Electron Energy	-5976.77539487	Eh
Two Electron Energy	2475.86796135	Eh
Potential Energy	-3188.13758283	Eh
Kinetic Energy	1591.53456722	Eh
Virial Ratio	2.00318463
Dispersion correction	-0.015820938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00129	-5.00059	-0.99930
y	-5.45304	5.70080	0.24776
z	-9.24165	8.26526	-0.97639
μ [Debye]			3.60659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60301561	Eh
Final Single Point Energy	-1596.61883655
CPCM Dielectric	-0.02720039	Eh
Nuclear Repulsion	1904.30441791	Eh
Dispersion correction	-0.015820938	Eh

Report data

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