atrazine_CONF6_water

Title:	atrazine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402960
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_CONF6_water
Cl	3.312956	-1.618300	0.218708
N	-1.523152	-1.498028	-0.160357
N	0.782374	2.471758	-0.410621
N	-0.444834	0.533875	-0.227729
N	0.743659	-1.506374	0.024274
N	1.926446	0.528614	-0.112200
C	-2.872235	-0.958571	-0.203230
C	-3.418234	-0.726199	1.200016
C	-3.756703	-1.909043	-0.993777
C	-0.396109	-0.790639	-0.117190
C	-0.359224	3.360122	-0.407746
C	0.732740	1.150768	-0.241054
C	-0.691715	3.894122	0.975447
C	1.817492	-0.765159	0.018802
H	-2.826508	-0.004157	-0.726957
H	-1.428178	-2.493026	-0.018470
H	-2.777221	-0.053167	1.770167
H	-4.413233	-0.282334	1.154000
H	-3.496142	-1.667126	1.748154
H	-4.780812	-1.538069	-1.020083
H	-3.776258	-2.900562	-0.535815
H	-3.411705	-2.016121	-2.022265
H	-0.133739	4.186978	-1.080634
H	-1.213210	2.835891	-0.829839
H	1.697373	2.889828	-0.342357
H	-1.541327	4.575223	0.922085
H	-0.947923	3.087026	1.662465
H	0.150766	4.444777	1.396010

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	1.733270
N2	C7	1.453574
N2	H16	1.009541
N2	C10	1.331348
N3	C12	1.332753
N3	H25	1.008298
N3	C11	1.446529
N4	C12	1.329442
N4	C10	1.330011
N5	C14	1.304817
N5	C10	1.353277
N6	C12	1.352262
N6	C14	1.304945
C7	H15	1.089627
C7	C8	1.523552
C7	C9	1.520081
C8	H18	1.090485
C8	H17	1.090386
C8	H19	1.091727
C9	H21	1.092347
C9	H22	1.090081
C9	H20	1.089547
C11	H23	1.089639
C11	C13	1.519516
C11	H24	1.087324
C13	H27	1.090431
C13	H28	1.090811
C13	H26	1.090223

Solvation input


CPCM Dielectric	-0.02273932Eh
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	-1047.38038137	Eh
Nuclear Repulsion	1011.35561603	Eh
Electronic Energy	-2058.73599740	Eh
One Electron Energy	-3439.87149861	Eh
Two Electron Energy	1381.13550121	Eh
Potential Energy	-2091.53890752	Eh
Kinetic Energy	1044.15852615	Eh
Virial Ratio	2.00308560
Dispersion correction	-0.010272567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.64275	29.44093	-2.20182
y	12.53952	-11.29139	1.24813
z	1.63839	-1.73608	-0.09769
μ [Debye]			6.43801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.38038137	Eh
Final Single Point Energy	-1047.39065394
CPCM Dielectric	-0.02273932	Eh
Nuclear Repulsion	1011.35561603	Eh
Dispersion correction	-0.010272567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License