atrazine_CONF5_water

Title:	atrazine_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402961
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_CONF5_water
Cl	2.763479	-1.886782	-0.182596
N	-1.931936	-0.607693	0.185999
N	1.154835	2.672291	-0.602531
N	-0.434572	1.062621	-0.194692
N	0.285567	-1.191630	-0.020646
N	1.868368	0.521023	-0.379315
C	-2.431607	-1.972346	0.248458
C	-2.922414	-2.433814	-1.117569
C	-3.531233	-2.057603	1.294325
C	-0.668451	-0.240069	-0.020721
C	0.234818	3.786539	-0.519416
C	0.835148	1.397712	-0.379286
C	0.048023	4.316295	0.892291
C	1.489341	-0.711376	-0.195237
H	-1.603586	-2.606755	0.559771
H	-2.621940	0.126372	0.115697
H	-3.280193	-3.461883	-1.068711
H	-3.745780	-1.809298	-1.467244
H	-2.126082	-2.390783	-1.860280
H	-3.922311	-3.073035	1.346690
H	-4.363259	-1.395360	1.047853
H	-3.162338	-1.788956	2.283734
H	0.629566	4.573740	-1.160201
H	-0.721423	3.489019	-0.944630
H	2.139455	2.880694	-0.656738
H	0.993587	4.659788	1.312376
H	-0.640617	5.161289	0.885429
H	-0.362023	3.554966	1.555688

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	1.733542
N2	H16	1.009901
N2	C10	1.332019
N2	C7	1.454596
N3	H25	1.007892
N3	C11	1.447373
N3	C12	1.332888
N4	C12	1.326103
N4	C10	1.334903
N5	C14	1.307745
N5	C10	1.347449
N6	C14	1.302441
N6	C12	1.355038
C7	C9	1.519962
C7	H15	1.088581
C7	C8	1.523113
C8	H18	1.090974
C8	H19	1.089778
C8	H17	1.089642
C9	H20	1.089397
C9	H22	1.089580
C9	H21	1.091596
C11	C13	1.519359
C11	H23	1.089090
C11	H24	1.087990
C13	H27	1.090086
C13	H26	1.090206
C13	H28	1.089888

Solvation input


CPCM Dielectric	-0.02240546Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1047.37992355	Eh
Nuclear Repulsion	1007.33391893	Eh
Electronic Energy	-2054.71384248	Eh
One Electron Energy	-3431.94651100	Eh
Two Electron Energy	1377.23266852	Eh
Potential Energy	-2091.54496692	Eh
Kinetic Energy	1044.16504336	Eh
Virial Ratio	2.00307890
Dispersion correction	-0.009985702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.34353	23.56195	-1.78158
y	9.94613	-8.47234	1.47379
z	2.95816	-2.94275	0.01541
μ [Debye]			5.87718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.37992355	Eh
Final Single Point Energy	-1047.38990926
CPCM Dielectric	-0.02240546	Eh
Nuclear Repulsion	1007.33391893	Eh
Dispersion correction	-0.009985702	Eh

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