Triazophos_CONF103_water

Title:	Triazophos_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390027
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_CONF103_water
S	1.609702	-1.521338	-1.699806
P	2.357675	-0.313832	-0.418775
O	1.241024	0.335570	0.597654
O	3.399528	-0.861863	0.644101
O	3.103274	0.916414	-1.078455
N	-1.982012	0.776491	-0.162943
N	-1.026586	0.017227	0.385921
N	-0.143941	1.883820	-0.503976
C	-3.337063	0.375024	-0.186463
C	0.033577	0.732273	0.147805
C	3.341599	-2.199048	1.191667
C	4.137107	1.725205	-0.462621
C	-1.439689	1.875837	-0.690817
C	-3.650986	-0.960239	-0.399172
C	-4.332867	1.325705	-0.011315
C	-4.982752	-1.341867	-0.441057
C	-5.661591	0.932400	-0.070209
C	2.211153	-2.379060	2.173441
C	3.673317	2.503399	0.743297
C	-5.989986	-0.399182	-0.282613
H	3.272181	-2.915699	0.371710
H	4.305474	-2.334038	1.677625
H	4.987106	1.087292	-0.220173
H	4.445713	2.402308	-1.256284
H	-2.015202	2.628185	-1.206639
H	-2.867725	-1.691976	-0.542226
H	-4.077719	2.359672	0.181908
H	2.312303	-3.358757	2.641023
H	2.240576	-1.628239	2.962673
H	1.234119	-2.346590	1.691693
H	2.812927	3.130900	0.514491
H	3.431467	1.864355	1.591603
H	4.487031	3.159886	1.052897
H	-5.232275	-2.380610	-0.610581
H	-6.440383	1.670626	0.065589
H	-7.027573	-0.702238	-0.322469

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	1.912740
P2	O3	1.643703
P2	O5	1.582593
P2	O4	1.586033
O3	C10	1.348208
O4	C11	1.446115
O5	C12	1.449898
N6	C13	1.334664
N6	N7	1.338123
N6	C9	1.413468
N7	C10	1.300744
N8	C10	1.335062
N8	C13	1.309174
C9	C14	1.388063
C9	C15	1.387839
C11	H22	1.087857
C11	H21	1.091209
C11	C18	1.508043
C12	H24	1.087937
C12	H23	1.090052
C12	C19	1.508286
C13	H25	1.078571
C14	H26	1.081389
C14	C16	1.386000
C15	C17	1.386962
C15	H27	1.082369
C16	H34	1.081659
C16	C20	1.388625
C17	H35	1.081636
C17	C20	1.387829
C18	H29	1.089718
C18	H28	1.090262
C18	H30	1.089831
C19	H31	1.089211
C19	H33	1.090393
C19	H32	1.089262
C20	H36	1.081674

Solvation input


CPCM Dielectric	-0.03387814Eh
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	-1596.59411151	Eh
Nuclear Repulsion	1899.22817264	Eh
Electronic Energy	-3495.82228415	Eh
One Electron Energy	-5967.06382824	Eh
Two Electron Energy	2471.24154409	Eh
Potential Energy	-3188.15312837	Eh
Kinetic Energy	1591.55901686	Eh
Virial Ratio	2.00316362
Dispersion correction	-0.016078632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63046	-3.44957	-0.81911
y	0.66651	0.11821	0.78472
z	10.27269	-9.08297	1.18971
μ [Debye]			4.17825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59411151	Eh
Final Single Point Energy	-1596.61019014
CPCM Dielectric	-0.03387814	Eh
Nuclear Repulsion	1899.22817264	Eh
Dispersion correction	-0.016078632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License