Triazophos_CONF19_water

Title:	Triazophos_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390014
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_CONF19_water
S	2.509622	-0.579978	-1.884831
P	2.217051	0.183976	-0.153281
O	0.744625	0.848817	0.098094
O	2.443047	-0.748839	1.111907
O	3.003270	1.510465	0.224083
N	-2.415193	-0.210935	-0.028065
N	-1.527548	0.797014	-0.032262
N	-0.472268	-1.180583	0.097559
C	-3.806787	0.035017	-0.075045
C	-0.401871	0.152169	0.047853
C	2.524445	-2.191417	1.074050
C	4.344012	1.771505	-0.244971
C	-1.766924	-1.376466	0.050472
C	-4.697483	-1.022863	-0.220244
C	-4.274131	1.338886	0.028043
C	-6.059099	-0.767223	-0.248796
C	-5.639663	1.578802	-0.010665
C	3.930901	-2.642278	1.368576
C	5.370691	0.847586	0.361128
C	-6.538343	0.531208	-0.145266
H	1.828291	-2.552345	1.829250
H	2.192747	-2.561795	0.104479
H	4.358698	1.715986	-1.335079
H	4.533028	2.804033	0.042076
H	-2.250775	-2.338561	0.079854
H	-4.353977	-2.043450	-0.317903
H	-3.585368	2.163442	0.139377
H	4.287935	-2.256551	2.323423
H	3.947066	-3.731387	1.422357
H	4.623904	-2.337222	0.584711
H	5.317239	0.843253	1.449632
H	5.269724	-0.175769	-0.000666
H	6.363920	1.196056	0.076642
H	-6.746889	-1.594613	-0.359443
H	-5.997569	2.596355	0.069968
H	-7.602314	0.723512	-0.171340

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	1.915069
P2	O5	1.587488
P2	O4	1.588055
P2	O3	1.635005
O3	C10	1.342496
O4	C11	1.445368
O5	C12	1.444210
N6	C9	1.413942
N6	C13	1.335995
N6	N7	1.343091
N7	C10	1.299766
N8	C10	1.335535
N8	C13	1.310237
C9	C14	1.390515
C9	C15	1.388925
C11	H21	1.088681
C11	H22	1.089620
C11	C18	1.506034
C12	H23	1.091620
C12	H24	1.088227
C12	C19	1.508328
C13	H25	1.077312
C14	H26	1.081264
C14	C16	1.385700
C15	H27	1.080131
C15	C17	1.386988
C16	H34	1.081606
C16	C20	1.387918
C17	C20	1.386794
C17	H35	1.081671
C18	H29	1.090556
C18	H28	1.089950
C18	H30	1.089842
C19	H32	1.090112
C19	H33	1.090352
C19	H31	1.089824
C20	H36	1.081524

Solvation input


CPCM Dielectric	-0.03094180Eh
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	-1596.59187902	Eh
Nuclear Repulsion	1868.60160246	Eh
Electronic Energy	-3465.19348148	Eh
One Electron Energy	-5905.40313225	Eh
Two Electron Energy	2440.20965076	Eh
Potential Energy	-3188.14717202	Eh
Kinetic Energy	1591.55529299	Eh
Virial Ratio	2.00316457
Dispersion correction	-0.015506797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70509	-10.59789	-0.89280
y	-6.12433	4.84799	-1.27634
z	6.31979	-5.36715	0.95264
μ [Debye]			4.64089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59187902	Eh
Final Single Point Energy	-1596.60738582
CPCM Dielectric	-0.0309418	Eh
Nuclear Repulsion	1868.60160246	Eh
Dispersion correction	-0.015506797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License