atrazine_CONF7_water

Title:	atrazine_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402959
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_CONF7_water
Cl	3.320119	-1.621486	0.004706
N	-1.533043	-1.577233	-0.075175
N	0.661804	2.447575	0.038724
N	-0.495288	0.474756	-0.002446
N	0.742656	-1.549711	-0.026269
N	1.879899	0.518147	0.019413
C	-2.893599	-1.065792	-0.055552
C	-3.573145	-1.415351	1.261161
C	-3.670744	-1.604701	-1.247615
C	-0.417701	-0.853086	-0.030764
C	-0.539231	3.259034	0.037995
C	0.667033	1.117661	0.017868
C	-0.180339	4.729539	0.071734
C	1.799566	-0.784221	-0.001407
H	-2.826684	0.016894	-0.140658
H	-1.417706	-2.580435	-0.073122
H	-3.641423	-2.497297	1.391981
H	-3.025956	-1.003663	2.109662
H	-4.585672	-1.012046	1.285822
H	-3.732712	-2.694514	-1.218290
H	-3.205341	-1.315069	-2.189797
H	-4.688300	-1.214156	-1.242376
H	-1.134634	3.043441	-0.851434
H	-1.158385	3.008622	0.901509
H	1.556849	2.911483	0.050958
H	0.408822	5.018129	-0.799341
H	-1.089035	5.329428	0.072202
H	0.386812	4.982951	0.967955

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	1.735837
N2	H16	1.009812
N2	C7	1.453640
N2	C10	1.330545
N3	C12	1.330088
N3	H25	1.008199
N3	C11	1.449466
N4	C12	1.328431
N4	C10	1.330408
N5	C14	1.305240
N5	C10	1.353416
N6	C12	1.352946
N6	C14	1.305009
C7	H15	1.088085
C7	C8	1.522402
C7	C9	1.521641
C8	H17	1.091963
C8	H18	1.090347
C8	H19	1.090172
C9	H22	1.089942
C9	H21	1.090043
C9	H20	1.091967
C11	C13	1.514043
C11	H24	1.091657
C11	H23	1.091819
C13	H27	1.088851
C13	H28	1.090454
C13	H26	1.090489

Solvation input


CPCM Dielectric	-0.02291457Eh
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	-1047.38068430	Eh
Nuclear Repulsion	1001.81789895	Eh
Electronic Energy	-2049.19858324	Eh
One Electron Energy	-3420.77951874	Eh
Two Electron Energy	1371.58093550	Eh
Potential Energy	-2091.53581833	Eh
Kinetic Energy	1044.15513403	Eh
Virial Ratio	2.00308915
Dispersion correction	-0.009738636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92401	28.66031	-2.26370
y	13.45069	-12.18479	1.26590
z	0.21829	-0.21483	0.00345
μ [Debye]			6.59246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.3806843	Eh
Final Single Point Energy	-1047.39042293
CPCM Dielectric	-0.02291457	Eh
Nuclear Repulsion	1001.81789895	Eh
Dispersion correction	-0.009738636	Eh

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