atrazine_CONF1_gas

Title:	atrazine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402971
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_CONF1_gas
Cl	3.346086	-1.633038	0.164531
N	-1.497006	-1.423468	0.430435
N	0.775599	2.394759	-0.700823
N	-0.423243	0.522325	-0.140593
N	0.774526	-1.481328	0.280677
N	1.944570	0.484545	-0.284181
C	-2.826307	-0.851714	0.333566
C	-3.762922	-1.620184	1.253967
C	-3.331567	-0.835501	-1.105090
C	-0.359341	-0.766760	0.176287
C	-0.389056	3.248231	-0.722885
C	0.752609	1.099560	-0.361657
C	-0.812350	3.732323	0.656051
C	1.852115	-0.780124	0.039004
H	-2.756404	0.179210	0.685247
H	-1.396162	-2.407819	0.616319
H	-3.413939	-1.597058	2.286327
H	-4.761725	-1.186252	1.227292
H	-3.855619	-2.664880	0.947649
H	-4.313518	-0.364049	-1.162820
H	-3.422147	-1.848063	-1.501630
H	-2.652398	-0.275396	-1.746438
H	-0.157567	4.096246	-1.368480
H	-1.207969	2.706189	-1.194787
H	1.691212	2.799341	-0.794551
H	-0.015706	4.295524	1.142302
H	-1.684117	4.383014	0.580980
H	-1.074702	2.890725	1.295394

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	1.724868
N2	C7	1.450285
N2	H16	1.006811
N2	C10	1.337960
N3	C12	1.339068
N3	H25	1.005395
N3	C11	1.444065
N4	C12	1.328419
N4	C10	1.328998
N5	C10	1.344306
N5	C14	1.308163
N6	C12	1.343509
N6	C14	1.308581
C7	C9	1.524887
C7	H15	1.091499
C7	C8	1.521490
C8	H19	1.092618
C8	H17	1.089996
C8	H18	1.089319
C9	H22	1.089181
C9	H20	1.090792
C9	H21	1.091206
C11	H23	1.090646
C11	C13	1.521508
C11	H24	1.089550
C13	H28	1.088979
C13	H26	1.090081
C13	H27	1.090418

Total SCF energy

	Value	Units
Total Energy	-1047.36334584	Eh
Nuclear Repulsion	1017.53785048	Eh
Electronic Energy	-2064.90119632	Eh
One Electron Energy	-3451.87089751	Eh
Two Electron Energy	1386.96970119	Eh
Potential Energy	-2091.55615336	Eh
Kinetic Energy	1044.19280752	Eh
Virial Ratio	2.00303635
Dispersion correction	-0.010613514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97264	30.38355	-1.58909
y	12.58097	-11.68341	0.89756
z	0.49241	-0.53718	-0.04478
μ [Debye]			4.64030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.36334584	Eh
Final Single Point Energy	-1047.37395935
Nuclear Repulsion	1017.53785048	Eh
Dispersion correction	-0.010613514	Eh

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