Nicotine_CONF6_water

Title:	Nicotine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352713
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

26
Nicotine_CONF6_water
N	1.789487	0.630319	-0.586065
N	-2.755832	0.463736	-0.779318
C	0.882237	-0.493963	-0.834351
C	1.627526	-1.663845	-0.183942
C	2.477768	-1.029363	0.935423
C	2.259116	0.475502	0.780062
C	-0.516189	-0.285492	-0.294926
C	1.259045	1.942734	-0.864812
C	-0.879984	-0.498238	1.031932
C	-1.508640	0.194779	-1.144533
C	-2.176742	-0.216251	1.432660
C	-3.074855	0.263706	0.494233
H	0.792087	-0.637125	-1.914766
H	2.268361	-2.139545	-0.926123
H	0.946043	-2.430829	0.182988
H	2.181452	-1.372421	1.926629
H	3.529193	-1.287215	0.810737
H	1.525382	0.842085	1.514708
H	3.169961	1.056625	0.936587
H	2.051982	2.685245	-0.764747
H	0.440212	2.248291	-0.198958
H	0.893042	1.994427	-1.890859
H	-0.173946	-0.892991	1.751764
H	-1.273308	0.360948	-2.191347
H	-2.491330	-0.370335	2.455700
H	-4.094576	0.491043	0.782106

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C6	1.452867
N1	C8	1.442741
N1	C3	1.465864
N2	C10	1.327105
N2	C12	1.328051
C3	H13	1.093581
C3	C7	1.513286
C3	C4	1.532029
C4	H14	1.089859
C4	H15	1.089643
C4	C5	1.542225
C5	C6	1.528582
C5	H17	1.089738
C5	H16	1.089946
C6	H19	1.091715
C6	H18	1.101115
C7	C9	1.392178
C7	C10	1.391924
C8	H22	1.090597
C8	H20	1.090910
C8	H21	1.098733
C9	C11	1.386247
C9	H23	1.082810
C10	H24	1.085731
C11	C12	1.384778
C11	H25	1.081350
C12	H26	1.083690

Solvation input


CPCM Dielectric	-0.01544698Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-499.03117230	Eh
Nuclear Repulsion	713.39913970	Eh
Electronic Energy	-1212.43031200	Eh
One Electron Energy	-2088.84137819	Eh
Two Electron Energy	876.41106619	Eh
Potential Energy	-995.74498960	Eh
Kinetic Energy	496.71381730	Eh
Virial Ratio	2.00466537
Dispersion correction	-0.010772164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11486	-8.37567	0.73918
y	0.50920	-0.96075	-0.45155
z	2.34592	-1.26069	1.08524
μ [Debye]			3.52937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-499.0311723	Eh
Final Single Point Energy	-499.04194446
CPCM Dielectric	-0.01544698	Eh
Nuclear Repulsion	713.3991397	Eh
Dispersion correction	-0.010772164	Eh

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