Triazophos_CONF70_water

Title:	Triazophos_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389994
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_CONF70_water
S	2.277270	-0.537845	-2.076908
P	2.439703	-0.409820	-0.175337
O	1.083172	0.077746	0.606531
O	2.861665	-1.762705	0.527643
O	3.466796	0.654046	0.406879
N	-2.158638	-0.318938	-0.058719
N	-1.123150	0.490772	0.203045
N	-0.445582	-1.649407	0.093246
C	-3.476431	0.177942	-0.171448
C	-0.145962	-0.362179	0.284254
C	2.634391	-2.115194	1.916353
C	3.784327	1.894003	-0.263759
C	-1.736065	-1.584458	-0.121209
C	-4.428900	-0.546560	-0.876289
C	-3.805496	1.383592	0.433428
C	-5.727596	-0.066989	-0.950231
C	-5.103941	1.859555	0.334651
C	3.383538	-1.255724	2.903487
C	2.663734	2.899908	-0.195013
C	-6.070488	1.135988	-0.349049
H	1.563131	-2.100966	2.117797
H	2.969044	-3.148306	1.980126
H	4.669174	2.261454	0.251706
H	4.059990	1.679322	-1.297425
H	-2.389014	-2.423430	-0.299265
H	-4.169991	-1.471645	-1.373828
H	-3.062495	1.945568	0.980956
H	3.255510	-1.694964	3.893377
H	4.451370	-1.227210	2.689327
H	3.002235	-0.236704	2.949796
H	2.357218	3.091424	0.833046
H	3.016262	3.840365	-0.619151
H	1.791686	2.587899	-0.770189
H	-6.469579	-0.634104	-1.495663
H	-5.359692	2.798473	0.806979
H	-7.083801	1.508150	-0.415882

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	1.912785
P2	O4	1.581939
P2	O5	1.589247
P2	O3	1.639882
O3	C10	1.344681
O4	C11	1.450661
O5	C12	1.445017
N6	C13	1.335670
N6	C9	1.412861
N6	N7	1.340293
N7	C10	1.299622
N8	C10	1.335370
N8	C13	1.309792
C9	C15	1.388435
C9	C14	1.388849
C11	H21	1.090128
C11	H22	1.087833
C11	C18	1.508093
C12	C19	1.507415
C12	H24	1.091120
C12	H23	1.087970
C13	H25	1.077924
C14	H26	1.081832
C14	C16	1.386386
C15	C17	1.386455
C15	H27	1.080581
C16	H34	1.081506
C16	C20	1.387857
C17	H35	1.081697
C17	C20	1.387519
C18	H30	1.089008
C18	H29	1.089469
C18	H28	1.090507
C19	H31	1.089741
C19	H32	1.090242
C19	H33	1.090250
C20	H36	1.081561

Solvation input


CPCM Dielectric	-0.03348356Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59360619	Eh
Nuclear Repulsion	1891.52037870	Eh
Electronic Energy	-3488.11398489	Eh
One Electron Energy	-5951.23879170	Eh
Two Electron Energy	2463.12480681	Eh
Potential Energy	-3188.15214794	Eh
Kinetic Energy	1591.55854175	Eh
Virial Ratio	2.00316361
Dispersion correction	-0.015796051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23734	-2.03788	-1.80053
y	7.58285	-7.23265	0.35019
z	9.76532	-8.19089	1.57442
μ [Debye]			6.14430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59360619	Eh
Final Single Point Energy	-1596.60940224
CPCM Dielectric	-0.03348356	Eh
Nuclear Repulsion	1891.5203787	Eh
Dispersion correction	-0.015796051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License