Triazophos_CONF90_water

Title:	Triazophos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389989
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_CONF90_water
S	4.090801	0.503855	-0.510903
P	2.256206	0.183640	-0.073475
O	1.289578	1.154229	-0.960835
O	1.703666	-1.291974	-0.291336
O	1.758016	0.535195	1.390609
N	-2.017304	0.778917	-0.496837
N	-0.774141	0.411601	-0.153744
N	-0.712264	1.977789	-1.763128
C	-3.144291	0.195198	0.124806
C	-0.057834	1.157270	-0.939377
C	2.144650	-2.139394	-1.375458
C	2.515452	0.198342	2.575955
C	-1.955793	1.708257	-1.454635
C	-2.965222	-0.886588	0.977459
C	-4.416231	0.702028	-0.114582
C	-4.068754	-1.462671	1.587855
C	-5.509634	0.109697	0.496900
C	1.674197	-1.651834	-2.723378
C	2.477497	-1.276175	2.892443
C	-5.344082	-0.972453	1.350019
H	3.232275	-2.223655	-1.342625
H	1.721839	-3.114684	-1.144722
H	3.541398	0.552302	2.457979
H	2.047824	0.778480	3.368599
H	-2.821652	2.160295	-1.908581
H	-1.977990	-1.281215	1.167559
H	-4.571205	1.554179	-0.761659
H	2.168601	-0.727955	-3.024246
H	1.914233	-2.408314	-3.471179
H	0.595072	-1.496790	-2.739832
H	2.930281	-1.431965	3.872126
H	1.455065	-1.650672	2.935247
H	3.041787	-1.870145	2.173727
H	-3.922768	-2.303395	2.252451
H	-6.497395	0.506904	0.306465
H	-6.201632	-1.426802	1.827191

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	1.913013
P2	O3	1.632121
P2	O4	1.590660
P2	O5	1.585978
O3	C10	1.347586
O4	C11	1.444960
O5	C12	1.446452
N6	N7	1.340928
N6	C13	1.335977
N6	C9	1.413247
N7	C10	1.298590
N8	C10	1.334202
N8	C13	1.309267
C9	C14	1.389008
C9	C15	1.389969
C11	H22	1.087749
C11	H21	1.091378
C11	C18	1.508618
C12	H23	1.091683
C12	C19	1.508577
C12	H24	1.087897
C13	H25	1.077087
C14	H26	1.080044
C14	C16	1.386448
C15	H27	1.081151
C15	C17	1.385748
C16	H34	1.081581
C16	C20	1.386846
C17	C20	1.387901
C17	H35	1.081532
C18	H29	1.090452
C18	H28	1.090188
C18	H30	1.090330
C19	H31	1.090441
C19	H32	1.089701
C19	H33	1.089851
C20	H36	1.081443

Solvation input


CPCM Dielectric	-0.03426668Eh
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	-1596.59370798	Eh
Nuclear Repulsion	1921.31392404	Eh
Electronic Energy	-3517.90763202	Eh
One Electron Energy	-6010.53636326	Eh
Two Electron Energy	2492.62873124	Eh
Potential Energy	-3188.16131271	Eh
Kinetic Energy	1591.56760473	Eh
Virial Ratio	2.00315796
Dispersion correction	-0.016185241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24783	2.57057	-2.67726
y	-13.93012	12.29146	-1.63866
z	5.82313	-4.93382	0.88931
μ [Debye]			8.29259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59370798	Eh
Final Single Point Energy	-1596.60989322
CPCM Dielectric	-0.03426668	Eh
Nuclear Repulsion	1921.31392404	Eh
Dispersion correction	-0.016185241	Eh

Report data

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