Triazophos_CONF7_octanol

Title:	Triazophos_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390050
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_CONF7_octanol
S	1.874066	-1.001490	-1.703485
P	2.203432	-0.232232	0.019273
O	1.432587	1.169116	0.361830
O	1.833224	-1.066846	1.313820
O	3.689708	0.233347	0.325924
N	-1.912522	0.948505	0.179948
N	-0.726380	0.322310	0.151021
N	-0.443498	2.525815	0.460258
C	-3.109607	0.233629	-0.032975
C	0.100480	1.312404	0.320246
C	1.786499	-2.509425	1.352272
C	4.591395	0.724709	-0.686915
C	-1.723557	2.259638	0.363455
C	-3.079851	-0.915205	-0.813547
C	-4.296854	0.680688	0.531185
C	-4.254618	-1.617370	-1.029933
C	-5.467056	-0.023924	0.292551
C	0.358832	-2.990552	1.367187
C	4.227397	2.104896	-1.175049
C	-5.451253	-1.173893	-0.483961
H	2.334275	-2.931454	0.507651
H	2.309988	-2.795046	2.263987
H	5.567354	0.728407	-0.204449
H	4.627978	0.011729	-1.512942
H	-2.529499	2.975529	0.404625
H	-2.151702	-1.252351	-1.255020
H	-4.315988	1.558363	1.164293
H	0.350041	-4.073592	1.494800
H	-0.202653	-2.552711	2.192866
H	-0.154749	-2.759286	0.434467
H	5.010332	2.453909	-1.849705
H	3.289945	2.113026	-1.732012
H	4.154289	2.817715	-0.353554
H	-4.231905	-2.512004	-1.638186
H	-6.392888	0.323914	0.731297
H	-6.366340	-1.723798	-0.659542

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	1.915238
P2	O4	1.584136
P2	O5	1.587393
P2	O3	1.635642
O3	C10	1.340436
O4	C11	1.443848
O5	C12	1.442331
N6	C9	1.410460
N6	C13	1.337330
N6	N7	1.341600
N7	C10	1.301008
N8	C10	1.337117
N8	C13	1.311019
C9	C15	1.388414
C9	C14	1.389244
C11	C18	1.506632
C11	H22	1.089424
C11	H21	1.091582
C12	H24	1.091787
C12	C19	1.508538
C12	H23	1.088707
C13	H25	1.078767
C14	H26	1.081678
C14	C16	1.385618
C15	H27	1.082361
C15	C17	1.386650
C16	H34	1.082062
C16	C20	1.388054
C17	C20	1.387678
C17	H35	1.081968
C18	H28	1.090568
C18	H29	1.090283
C18	H30	1.089594
C19	H33	1.090096
C19	H32	1.090454
C19	H31	1.090852
C20	H36	1.081947

Solvation input


CPCM Dielectric	-0.02653653Eh
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	-1596.60281741	Eh
Nuclear Repulsion	1919.00147697	Eh
Electronic Energy	-3515.60429438	Eh
One Electron Energy	-6006.20530006	Eh
Two Electron Energy	2490.60100568	Eh
Potential Energy	-3188.15379077	Eh
Kinetic Energy	1591.55097335	Eh
Virial Ratio	2.00317416
Dispersion correction	-0.016202781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79789	-0.50096	-1.29885
y	-6.36841	5.84770	-0.52070
z	0.54615	-0.16561	0.38053
μ [Debye]			3.68600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60281741	Eh
Final Single Point Energy	-1596.61902019
CPCM Dielectric	-0.02653653	Eh
Nuclear Repulsion	1919.00147697	Eh
Dispersion correction	-0.016202781	Eh

Report data

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