Nicotine_CONF8_octanol

Title:	Nicotine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352717
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_CONF8_octanol
N	1.749271	0.652239	-0.488288
N	-2.841897	0.261734	-0.865110
C	0.850487	-0.471789	-0.762461
C	1.554381	-1.678097	-0.101304
C	2.773959	-1.098879	0.629514
C	2.450959	0.381678	0.747536
C	-0.566169	-0.260653	-0.273508
C	1.201789	1.976841	-0.611293
C	-0.925731	-0.263207	1.072201
C	-1.578367	0.013777	-1.187751
C	-2.237137	0.007080	1.426225
C	-3.159081	0.262355	0.422194
H	0.792356	-0.607138	-1.847518
H	1.841910	-2.418618	-0.847315
H	0.884561	-2.184892	0.593696
H	2.945341	-1.568834	1.597973
H	3.678881	-1.234604	0.035025
H	1.844211	0.585778	1.645416
H	3.344028	1.007517	0.824346
H	0.707198	2.097375	-1.577099
H	2.008877	2.711546	-0.570550
H	0.475707	2.244926	0.170211
H	-0.196800	-0.479701	1.843521
H	-1.346780	0.020957	-2.249236
H	-2.545501	0.016858	2.463074
H	-4.193161	0.474453	0.671190

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	C3	1.465067
N1	C6	1.446662
N1	C8	1.438554
N2	C12	1.325805
N2	C10	1.327437
C3	C4	1.545242
C3	C7	1.513462
C3	H13	1.095010
C4	H15	1.090195
C4	H14	1.089760
C4	C5	1.535239
C5	C6	1.519969
C5	H16	1.090019
C5	H17	1.091202
C6	H19	1.093228
C6	H18	1.102719
C7	C9	1.392919
C7	C10	1.391293
C8	H21	1.092173
C8	H22	1.099915
C8	H20	1.091755
C9	H23	1.083118
C9	C11	1.384981
C10	H24	1.086478
C11	H25	1.081776
C11	C12	1.386804
C12	H26	1.084576

Solvation input


CPCM Dielectric	-0.01330996Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-499.03152200	Eh
Nuclear Repulsion	708.99115335	Eh
Electronic Energy	-1208.02267535	Eh
One Electron Energy	-2080.03548343	Eh
Two Electron Energy	872.01280808	Eh
Potential Energy	-995.73148113	Eh
Kinetic Energy	496.69995913	Eh
Virial Ratio	2.00469411
Dispersion correction	-0.010687945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65002	-8.83727	0.81275
y	0.63844	-0.91717	-0.27873
z	2.56141	-1.44279	1.11862
μ [Debye]			3.58526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-499.031522	Eh
Final Single Point Energy	-499.04220995
CPCM Dielectric	-0.01330996	Eh
Nuclear Repulsion	708.99115335	Eh
Dispersion correction	-0.010687945	Eh

Report data

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