atrazine_CONF2_gas

Title:	atrazine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402970
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H14ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
atrazine_CONF2_gas
Cl	3.341001	-1.669636	0.121753
N	-1.493984	-1.468199	-0.280453
N	0.842873	2.475622	-0.268418
N	-0.388797	0.542933	-0.254658
N	0.775335	-1.517871	-0.096475
N	1.977429	0.508685	-0.085558
C	-2.815717	-0.871491	-0.296485
C	-3.271293	-0.476726	1.104264
C	-3.787272	-1.842124	-0.950896
C	-0.345766	-0.784424	-0.207947
C	-0.321932	3.327096	-0.330833
C	0.796965	1.139551	-0.200987
C	-1.005304	3.525833	1.013915
C	1.863610	-0.793958	-0.039366
H	-2.752441	0.030655	-0.907299
H	-1.407806	-2.465913	-0.174645
H	-4.252076	-0.000461	1.071848
H	-3.344981	-1.351281	1.753245
H	-2.572459	0.225925	1.556851
H	-3.476457	-2.094097	-1.964645
H	-4.783856	-1.405269	-1.002654
H	-3.870007	-2.769115	-0.378186
H	0.001961	4.286442	-0.735933
H	-1.026855	2.904415	-1.046740
H	1.756479	2.883148	-0.170343
H	-1.862028	4.192494	0.910248
H	-1.364044	2.575678	1.406767
H	-0.325547	3.964355	1.744703

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	C14	1.724951
N2	C7	1.450274
N2	H16	1.007003
N2	C10	1.338361
N3	C12	1.338559
N3	H25	1.005173
N3	C11	1.444186
N4	C12	1.328482
N4	C10	1.328876
N5	C10	1.344336
N5	C14	1.308302
N6	C12	1.343433
N6	C14	1.308422
C7	C8	1.524955
C7	H15	1.091313
C7	C9	1.521283
C8	H19	1.089460
C8	H17	1.090786
C8	H18	1.091537
C9	H22	1.092774
C9	H20	1.089855
C9	H21	1.089358
C11	H24	1.089999
C11	H23	1.090577
C11	C13	1.521460
C13	H28	1.090148
C13	H26	1.090486
C13	H27	1.088954

Total SCF energy

	Value	Units
Total Energy	-1047.36327877	Eh
Nuclear Repulsion	1019.22925683	Eh
Electronic Energy	-2066.59253560	Eh
One Electron Energy	-3455.24516365	Eh
Two Electron Energy	1388.65262805	Eh
Potential Energy	-2091.55566876	Eh
Kinetic Energy	1044.19238999	Eh
Virial Ratio	2.00303669
Dispersion correction	-0.010808916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.28390	30.70165	-1.58225
y	12.64250	-11.72916	0.91334
z	2.11247	-2.17096	-0.05849
μ [Debye]			4.64608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.36327877	Eh
Final Single Point Energy	-1047.37408769
Nuclear Repulsion	1019.22925683	Eh
Dispersion correction	-0.010808916	Eh

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