Triazophos_CONF96_water

Title:	Triazophos_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389984
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_CONF96_water
S	3.948984	-0.806885	-0.503151
P	2.312525	-0.114615	0.204120
O	1.092057	-1.172334	-0.071473
O	2.221657	0.190706	1.760535
O	1.765238	1.269387	-0.348857
N	-2.141494	-0.325295	0.185042
N	-1.003175	-0.310757	-0.518345
N	-0.690879	-1.333758	1.454692
C	-3.332000	0.232932	-0.333594
C	-0.184927	-0.916481	0.290881
C	3.056401	-0.480915	2.732943
C	2.098314	1.769783	-1.664950
C	-1.936535	-0.942564	1.353870
C	-3.442902	0.453469	-1.700195
C	-4.374845	0.560145	0.523944
C	-4.611105	1.001597	-2.206852
C	-5.542220	1.093796	0.000474
C	2.718833	-1.940623	2.902298
C	1.459094	0.985142	-2.782521
C	-5.665767	1.319740	-1.363256
H	4.101930	-0.349876	2.450256
H	2.886575	0.066687	3.657484
H	1.742492	2.797824	-1.659230
H	3.184172	1.788516	-1.770008
H	-2.707984	-1.104344	2.088971
H	-2.630607	0.200805	-2.366526
H	-4.287661	0.418961	1.592780
H	1.677060	-2.086145	3.182884
H	2.926447	-2.520201	2.002784
H	3.338668	-2.346370	3.702343
H	1.831810	-0.038040	-2.835412
H	0.374469	0.959882	-2.691747
H	1.705384	1.471484	-3.726866
H	-4.693724	1.175186	-3.271337
H	-6.353474	1.345352	0.670067
H	-6.575853	1.744704	-1.764411

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	1.912451
P2	O3	1.638372
P2	O4	1.588680
P2	O5	1.587693
O3	C10	1.351832
O4	C11	1.446876
O5	C12	1.446871
N6	N7	1.338183
N6	C9	1.413473
N6	C13	1.337605
N7	C10	1.300491
N8	C10	1.335876
N8	C13	1.309525
C9	C14	1.388717
C9	C15	1.389232
C11	C18	1.507773
C11	H21	1.090969
C11	H22	1.087881
C12	H23	1.087893
C12	H24	1.091089
C12	C19	1.507723
C13	H25	1.077813
C14	C16	1.386306
C14	H26	1.080583
C15	C17	1.386207
C15	H27	1.081640
C16	C20	1.387509
C16	H34	1.081706
C17	C20	1.387831
C17	H35	1.081558
C18	H30	1.090366
C18	H28	1.088667
C18	H29	1.090018
C19	H31	1.090237
C19	H33	1.090401
C19	H32	1.088710
C20	H36	1.081562

Solvation input


CPCM Dielectric	-0.03040765Eh
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	-1596.59130730	Eh
Nuclear Repulsion	1912.03762656	Eh
Electronic Energy	-3508.62893386	Eh
One Electron Energy	-5992.26436298	Eh
Two Electron Energy	2483.63542912	Eh
Potential Energy	-3188.15214659	Eh
Kinetic Energy	1591.56083929	Eh
Virial Ratio	2.00316071
Dispersion correction	-0.016326484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71197	2.17996	-2.53201
y	3.93091	-2.79361	1.13729
z	-0.81649	1.31503	0.49855
μ [Debye]			7.16816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.5913073	Eh
Final Single Point Energy	-1596.60763379
CPCM Dielectric	-0.03040765	Eh
Nuclear Repulsion	1912.03762656	Eh
Dispersion correction	-0.016326484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License