Triazophos_CONF6_water

Title:	Triazophos_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389998
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_CONF6_water
S	1.661674	-2.194660	-0.171296
P	2.201590	-0.395576	0.201625
O	1.299832	0.433967	1.280750
O	3.623815	-0.197350	0.877798
O	2.232149	0.651462	-0.987515
N	-1.939202	0.734594	0.465352
N	-0.699254	0.395233	0.084170
N	-0.705022	1.087543	2.222984
C	-3.042310	0.588226	-0.402902
C	-0.025075	0.625584	1.171146
C	4.237320	-1.189225	1.730735
C	2.504373	0.265884	-2.356237
C	-1.919657	1.140645	1.736843
C	-4.169682	1.378759	-0.222389
C	-2.988539	-0.353406	-1.422421
C	-5.260745	1.204372	-1.059509
C	-4.081624	-0.505118	-2.261379
C	3.593012	-1.259209	3.092407
C	1.225114	0.130997	-3.141272
C	-5.221689	0.265665	-2.081160
H	4.210286	-2.158639	1.230353
H	5.277307	-0.878097	1.806472
H	3.132909	1.058640	-2.758245
H	3.080487	-0.660463	-2.382739
H	-2.800453	1.448439	2.276844
H	-4.202203	2.132602	0.553375
H	-2.108771	-0.967762	-1.556048
H	4.166491	-1.947624	3.713847
H	3.588631	-0.287809	3.586362
H	2.570382	-1.634740	3.045694
H	1.471382	-0.092450	-4.179616
H	0.604270	-0.680715	-2.763046
H	0.645164	1.053596	-3.126248
H	-6.139671	1.818453	-0.917137
H	-4.040590	-1.238618	-3.055511
H	-6.072827	0.139806	-2.736604

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	1.915015
P2	O5	1.584701
P2	O3	1.632734
P2	O4	1.587207
O3	C10	1.343171
O4	C11	1.444890
O5	C12	1.447818
N6	C13	1.334897
N6	N7	1.340872
N6	C9	1.411430
N7	C10	1.299652
N8	C10	1.334952
N8	C13	1.309386
C9	C15	1.388878
C9	C14	1.388703
C11	H22	1.088168
C11	H21	1.091273
C11	C18	1.508039
C12	H23	1.088637
C12	C19	1.506976
C12	H24	1.091205
C13	H25	1.078026
C14	H26	1.082195
C14	C16	1.386218
C15	H27	1.081333
C15	C17	1.386255
C16	H34	1.081608
C16	C20	1.387972
C17	C20	1.387924
C17	H35	1.081828
C18	H28	1.090404
C18	H30	1.090403
C18	H29	1.089784
C19	H33	1.089842
C19	H31	1.090291
C19	H32	1.089669
C20	H36	1.081611

Solvation input


CPCM Dielectric	-0.03134361Eh
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	-1596.59420678	Eh
Nuclear Repulsion	1915.80361032	Eh
Electronic Energy	-3512.39781709	Eh
One Electron Energy	-5999.98673623	Eh
Two Electron Energy	2487.58891914	Eh
Potential Energy	-3188.17860755	Eh
Kinetic Energy	1591.58440077	Eh
Virial Ratio	2.00314768
Dispersion correction	-0.016064600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76861	-1.85572	-1.08711
y	-1.69955	2.10117	0.40162
z	-6.42984	5.57737	-0.85247
μ [Debye]			3.65684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59420678	Eh
Final Single Point Energy	-1596.61027138
CPCM Dielectric	-0.03134361	Eh
Nuclear Repulsion	1915.80361032	Eh
Dispersion correction	-0.016064600	Eh

Report data

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