propazine_CONF5_gas

Title:	propazine_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402676
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
propazine_CONF5_gas
Cl	3.853643	-0.000835	-0.023425
N	-0.419359	-2.293643	0.187837
N	-0.418424	2.294688	0.177742
N	-0.496856	0.000467	0.146382
N	1.562236	1.177974	0.079626
N	1.561737	-1.178187	0.084855
C	-1.859740	-2.458778	0.185133
C	-1.858751	2.460257	0.174646
C	-2.206707	-3.778532	0.858161
C	-2.433758	-2.372878	-1.225085
C	-2.433098	2.368436	-1.235073
C	-2.205210	3.783001	0.842052
C	0.219580	-1.119051	0.136572
C	0.220055	1.119628	0.131635
C	2.129739	-0.000286	0.056450
H	-2.275658	-1.641653	0.777176
H	-2.274786	1.645826	0.770299
H	0.169615	-3.107606	0.121932
H	0.170826	3.108153	0.108267
H	-1.797700	-4.627493	0.304985
H	-1.822547	-3.818749	1.877308
H	-3.287107	-3.911741	0.900472
H	-2.039442	-3.169783	-1.857914
H	-2.186490	-1.416759	-1.684792
H	-3.520399	-2.466087	-1.206804
H	-2.038566	3.162406	-1.871443
H	-2.186306	1.410208	-1.690620
H	-3.519693	2.462210	-1.216985
H	-1.820875	3.827514	1.860955
H	-3.285566	3.916693	0.883972
H	-1.796070	4.629466	0.285162

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.725754
N2	C13	1.338110
N2	H18	1.006861
N2	C7	1.449819
N3	C8	1.449815
N3	C14	1.338113
N3	H19	1.006860
N4	C14	1.329173
N4	C13	1.329172
N5	C15	1.308011
N5	C14	1.344455
N6	C15	1.308008
N6	C13	1.344454
C7	H16	1.091419
C7	C9	1.521546
C7	C10	1.524989
C8	H17	1.091414
C8	C12	1.521551
C8	C11	1.524996
C9	H22	1.089403
C9	H20	1.092715
C9	H21	1.089888
C10	H24	1.089328
C10	H23	1.091336
C10	H25	1.090784
C11	H28	1.090784
C11	H27	1.089326
C11	H26	1.091334
C12	H30	1.089403
C12	H31	1.092715
C12	H29	1.089889

Total SCF energy

	Value	Units
Total Energy	-1086.68367627	Eh
Nuclear Repulsion	1131.86969018	Eh
Electronic Energy	-2218.55336645	Eh
One Electron Energy	-3732.31601430	Eh
Two Electron Energy	1513.76264785	Eh
Potential Energy	-2169.97618746	Eh
Kinetic Energy	1083.29251119	Eh
Virial Ratio	2.00313042
Dispersion correction	-0.012274594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.76003	34.88108	-1.87895
y	0.00281	-0.00235	0.00046
z	-1.86448	1.91282	0.04834
μ [Debye]			4.77748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.68367627	Eh
Final Single Point Energy	-1086.69595087
Nuclear Repulsion	1131.86969018	Eh
Dispersion correction	-0.012274594	Eh

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