Triazophos_CONF94_water

Title:	Triazophos_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389986
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_CONF94_water
S	3.602987	-1.236130	-1.260618
P	2.392834	-0.110438	-0.295773
O	0.861167	-0.400246	-0.764684
O	2.394968	-0.231667	1.290061
O	2.489228	1.455951	-0.527054
N	-2.262787	0.372575	0.099340
N	-1.402619	-0.347339	-0.636892
N	-0.291588	1.052086	0.724283
C	-3.660110	0.216437	-0.048367
C	-0.259480	0.104844	-0.215557
C	2.641807	-1.478251	1.977456
C	3.756805	2.123799	-0.723118
C	-1.581294	1.194467	0.902148
C	-4.149285	-0.720164	-0.950239
C	-4.533753	0.999688	0.697485
C	-5.519656	-0.866901	-1.104504
C	-5.900242	0.840193	0.532362
C	1.505099	-2.458082	1.828157
C	4.590024	2.173672	0.532677
C	-6.401095	-0.090346	-0.367613
H	3.580744	-1.903399	1.618929
H	2.776347	-1.192594	3.018733
H	4.295575	1.632330	-1.535112
H	3.488172	3.124805	-1.053692
H	-2.039678	1.878798	1.596641
H	-3.473427	-1.330589	-1.530893
H	-4.174779	1.736416	1.402915
H	0.557676	-2.028003	2.153377
H	1.397244	-2.813061	0.802911
H	1.709838	-3.327445	2.453577
H	4.043382	2.624029	1.360767
H	4.939903	1.186913	0.836838
H	5.471173	2.786320	0.340739
H	-5.894589	-1.596861	-1.809306
H	-6.574851	1.453931	1.113960
H	-7.468920	-0.208009	-0.492823

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	1.913786
P2	O3	1.627842
P2	O5	1.586303
P2	O4	1.590462
O3	C10	1.346293
O4	C11	1.444788
O5	C12	1.446103
N6	C9	1.413757
N6	C13	1.335829
N6	N7	1.341716
N7	C10	1.299523
N8	C13	1.309675
N8	C10	1.334765
C9	C15	1.390334
C9	C14	1.389204
C11	C18	1.508133
C11	H22	1.088099
C11	H21	1.091281
C12	H23	1.091398
C12	H24	1.087868
C12	C19	1.507900
C13	H25	1.077379
C14	H26	1.080075
C14	C16	1.386811
C15	C17	1.385639
C15	H27	1.081324
C16	H34	1.081740
C16	C20	1.386716
C17	H35	1.081678
C17	C20	1.388060
C18	H30	1.090349
C18	H29	1.090308
C18	H28	1.090113
C19	H33	1.090230
C19	H32	1.090240
C19	H31	1.089666
C20	H36	1.081560

Solvation input


CPCM Dielectric	-0.03402524Eh
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	-1596.59310258	Eh
Nuclear Repulsion	1883.64052422	Eh
Electronic Energy	-3480.23362679	Eh
One Electron Energy	-5935.42554976	Eh
Two Electron Energy	2455.19192296	Eh
Potential Energy	-3188.15524138	Eh
Kinetic Energy	1591.56213880	Eh
Virial Ratio	2.00316102
Dispersion correction	-0.015582551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54351	-2.20419	-1.66068
y	1.52009	-0.40193	1.11816
z	9.93779	-7.99941	1.93838
μ [Debye]			7.08312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59310258	Eh
Final Single Point Energy	-1596.60868513
CPCM Dielectric	-0.03402524	Eh
Nuclear Repulsion	1883.64052422	Eh
Dispersion correction	-0.015582551	Eh

Report data

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