Triazophos_CONF109_water

Title:	Triazophos_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390022
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_CONF109_water
S	3.930912	-0.104420	-0.897693
P	2.191497	-0.119941	-0.103608
O	1.117032	-0.737794	-1.175977
O	1.948726	-0.956780	1.223051
O	1.554834	1.250847	0.380415
N	-2.158679	-0.602558	-0.480058
N	-1.020833	0.045366	-0.753857
N	-0.665594	-2.171928	-0.670296
C	-3.371545	0.089572	-0.266874
C	-0.179124	-0.941981	-0.848279
C	2.868751	-1.964165	1.702231
C	1.457274	2.402698	-0.491183
C	-1.928232	-1.917244	-0.432788
C	-4.572207	-0.507785	-0.625686
C	-3.344305	1.357869	0.297066
C	-5.759548	0.171174	-0.398384
C	-4.538118	2.030898	0.504136
C	2.741984	-3.262051	0.947358
C	2.580843	3.371391	-0.225194
C	-5.747446	1.440872	0.161924
H	3.886550	-1.574540	1.651898
H	2.610199	-2.093526	2.751330
H	1.441978	2.093456	-1.538032
H	0.490602	2.850594	-0.267945
H	-2.691151	-2.645047	-0.207384
H	-4.587061	-1.484591	-1.091314
H	-2.405193	1.815676	0.576024
H	3.415829	-3.993128	1.394895
H	1.731078	-3.663562	1.003034
H	3.021121	-3.154613	-0.101058
H	2.428941	4.264891	-0.831254
H	2.603867	3.677908	0.820473
H	3.548938	2.946362	-0.487344
H	-6.696137	-0.293201	-0.675996
H	-4.519845	3.020025	0.941453
H	-6.676399	1.968854	0.329858

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	1.912165
P2	O3	1.638961
P2	O5	1.587034
P2	O4	1.587218
O3	C10	1.352442
O4	C11	1.445989
O5	C12	1.447744
N6	C9	1.412634
N6	C13	1.335567
N6	N7	1.337709
N7	C10	1.300863
N8	C13	1.309782
N8	C10	1.334579
C9	C15	1.388289
C9	C14	1.388226
C11	H21	1.090988
C11	H22	1.088206
C11	C18	1.506788
C12	H23	1.091676
C12	C19	1.507157
C12	H24	1.088531
C13	H25	1.078216
C14	H26	1.082211
C14	C16	1.386517
C15	H27	1.081358
C15	C17	1.386014
C16	C20	1.387885
C16	H34	1.081624
C17	H35	1.081643
C17	C20	1.388421
C18	H28	1.090335
C18	H30	1.090246
C18	H29	1.089147
C19	H33	1.089303
C19	H32	1.089909
C19	H31	1.090287
C20	H36	1.081629

Solvation input


CPCM Dielectric	-0.03176254Eh
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	-1596.59331234	Eh
Nuclear Repulsion	1905.15428607	Eh
Electronic Energy	-3501.74759841	Eh
One Electron Energy	-5978.26933364	Eh
Two Electron Energy	2476.52173523	Eh
Potential Energy	-3188.16273570	Eh
Kinetic Energy	1591.56942336	Eh
Virial Ratio	2.00315656
Dispersion correction	-0.016045132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09172	0.21923	-2.87249
y	4.55708	-4.23750	0.31958
z	6.08920	-4.99182	1.09738
μ [Debye]			7.85805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59331234	Eh
Final Single Point Energy	-1596.60935747
CPCM Dielectric	-0.03176254	Eh
Nuclear Repulsion	1905.15428607	Eh
Dispersion correction	-0.016045132	Eh

Report data

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