simazine_CONF3_gas

Title:	simazine_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402665
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H12ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
simazine_CONF3_gas
Cl	3.565974	0.013580	-0.199248
N	-0.686317	2.280336	0.398956
N	-0.671292	-2.301682	0.319972
N	-0.753069	-0.010765	0.340194
N	1.295101	-1.177560	0.074027
N	1.286822	1.178476	0.113873
C	-2.118959	2.414566	0.518510
C	-2.103014	-2.447510	0.438320
C	-0.044866	1.111590	0.280548
C	-0.037138	-1.125512	0.242296
C	-2.852756	2.316981	-0.811229
C	-2.842694	-2.290191	-0.882413
C	1.855076	0.003703	0.020862
H	-2.484000	1.648821	1.202272
H	-2.315506	3.378973	0.988577
H	-2.293515	-3.433823	0.863124
H	-2.469112	-1.716653	1.158995
H	-0.115239	3.100416	0.288937
H	-0.095253	-3.114328	0.184353
H	-2.687408	1.343291	-1.270588
H	-3.925888	2.442703	-0.664550
H	-2.517551	3.085221	-1.508302
H	-3.914567	-2.428138	-0.737434
H	-2.683644	-1.294684	-1.294685
H	-2.506468	-3.022611	-1.616488

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	C13	1.725027
N2	C7	1.443875
N2	C9	1.338449
N2	H18	1.005368
N3	C8	1.443988
N3	C10	1.338492
N3	H19	1.005289
N4	C10	1.328459
N4	C9	1.328454
N5	C13	1.308350
N5	C10	1.343832
N6	C13	1.308302
N6	C9	1.343744
C7	H15	1.090722
C7	H14	1.089565
C7	C11	1.521902
C8	H16	1.090671
C8	H17	1.089749
C8	C12	1.521910
C11	H20	1.089230
C11	H21	1.090382
C11	H22	1.090168
C12	H23	1.090394
C12	H24	1.089174
C12	H25	1.090116

Total SCF energy

	Value	Units
Total Energy	-1008.04286389	Eh
Nuclear Repulsion	908.84562030	Eh
Electronic Energy	-1916.88848419	Eh
One Electron Energy	-3182.69715029	Eh
Two Electron Energy	1265.80866610	Eh
Potential Energy	-2013.13089350	Eh
Kinetic Energy	1005.08802961	Eh
Virial Ratio	2.00293988
Dispersion correction	-0.009225432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40400	29.62488	-1.77913
y	-0.02050	0.01353	-0.00697
z	-2.26177	2.37033	0.10856
μ [Debye]			4.53063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1008.04286389	Eh
Final Single Point Energy	-1008.05208932
Nuclear Repulsion	908.8456203	Eh
Dispersion correction	-0.009225432	Eh

Report data

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