ANILINE_0

Title:	ANILINE_0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285443
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C6H8N
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

15
ANILINE_0
N	-2.308237	0.000000	0.007250
C	-0.823330	0.000001	-0.008058
C	-0.167588	-1.214571	-0.004765
C	-0.167586	1.214571	-0.004766
C	1.218521	-1.204714	0.001306
C	1.218524	1.204712	0.001305
C	1.906295	-0.000001	0.005006
H	-0.710063	-2.152859	-0.008223
H	-0.710058	2.152860	-0.008224
H	1.758205	-2.141726	0.000578
H	1.758209	2.141723	0.000577
H	2.987902	-0.000003	0.007588
H	-2.679093	0.822498	-0.468647
H	-2.679100	-0.822332	-0.468928
H	-2.675308	-0.000159	0.960461

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.484986
N1	H15	1.021446
N1	H13	1.020056
N1	H14	1.020056
C2	C3	1.380287
C2	C4	1.380287
C3	C5	1.386157
C3	H8	1.083824
C4	C6	1.386158
C4	H9	1.083824
C5	C7	1.387220
C5	H10	1.081319
C6	C7	1.387219
C6	H11	1.081319
C7	H12	1.081610

Total SCF energy

	Value	Units
Total Energy	-287.97836524	Eh
Nuclear Repulsion	282.30782738	Eh
Electronic Energy	-570.28619262	Eh
One Electron Energy	-936.78855393	Eh
Two Electron Energy	366.50236132	Eh
Potential Energy	-574.64393851	Eh
Kinetic Energy	286.66557327	Eh
Virial Ratio	2.00457952
Dispersion correction	-0.003474424	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01495	0.15453	-2.86041
y	0.00001	-0.00001	-0.00000
z	0.01452	0.00747	0.02199
μ [Debye]			7.27081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-287.97836524	Eh
Nuclear Repulsion	282.30782738	Eh
Zero point vibrational energy	0.13295928	Eh
Dispersion correction	-0.003474424	Eh

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