terbinafine_CONF33_octanol

Title:	terbinafine_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466922
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF33_octanol
N	2.341315	-1.266329	-0.366052
C	2.051744	-0.899730	1.064258
C	2.342364	0.540551	1.355050
C	1.448393	1.569808	0.934146
C	1.785769	2.921215	1.217937
C	-4.603751	-1.686550	-1.194153
C	1.738570	-2.592571	-0.746989
C	3.481117	0.867540	2.046620
C	0.232976	1.314357	0.253080
C	3.792801	-1.240660	-0.665884
C	2.973730	3.210656	1.928425
C	3.799881	2.205850	2.343239
C	0.921693	3.957730	0.795884
C	-5.009409	-1.847754	0.274919
C	-5.314694	-2.739473	-2.051825
C	-4.971827	-0.281523	-1.684789
C	0.254103	-2.586760	-0.585723
C	-0.586338	2.339186	-0.137233
C	-0.237837	3.676832	0.128572
C	-3.155582	-1.866908	-1.317296
C	-0.553416	-2.121509	-1.544235
C	-1.960825	-2.011411	-1.410428
H	2.663177	-1.559364	1.678887
H	1.007936	-1.143083	1.255579
H	2.027619	-2.766800	-1.782647
H	2.215659	-3.345660	-0.121171
H	4.149700	0.080681	2.374967
H	-0.079041	0.299296	0.041614
H	3.936727	-1.467196	-1.718734
H	4.293903	-1.985461	-0.052753
H	4.191481	-0.253608	-0.452869
H	3.214904	4.244561	2.144325
H	4.703003	2.429576	2.895316
H	1.193699	4.983268	1.015200
H	-4.756159	-2.839439	0.651963
H	-6.087582	-1.713399	0.379397
H	-4.516438	-1.108337	0.907524
H	-5.043569	-2.645304	-3.104090
H	-5.068184	-3.751144	-1.727243
H	-6.396024	-2.614563	-1.970517
H	-4.474701	0.489526	-1.094221
H	-4.695271	-0.138724	-2.730140
H	-6.049138	-0.129286	-1.597547
H	-0.159141	-2.947525	0.348502
H	-1.512583	2.117723	-0.651903
H	-0.892827	4.477497	-0.189108
H	-0.128381	-1.772905	-2.482646
H	1.898569	-0.565735	-0.967630

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	1.504670
N1	C10	1.482353
N1	H48	1.024086
N1	C7	1.505766
C2	H24	1.088742
C2	H23	1.089374
C2	C3	1.497808
C3	C4	1.426785
C3	C8	1.371842
C4	C5	1.421499
C4	C9	1.416455
C5	C11	1.414150
C5	C13	1.413902
C6	C16	1.533070
C6	C20	1.464543
C6	C14	1.532553
C6	C15	1.532869
C7	C17	1.493212
C7	H25	1.089262
C7	H26	1.089222
C8	C12	1.407362
C8	H27	1.083495
C9	H28	1.082784
C9	C18	1.368903
C10	H31	1.085630
C10	H29	1.086520
C10	H30	1.087088
C11	C12	1.365369
C11	H32	1.083392
C12	H33	1.081883
C13	H34	1.083427
C13	C19	1.367011
C14	H35	1.090751
C14	H36	1.091524
C14	H37	1.090847
C15	H38	1.090705
C15	H40	1.091553
C15	H39	1.090687
C16	H42	1.090703
C16	H43	1.091506
C16	H41	1.091064
C17	H44	1.083374
C17	C21	1.336896
C18	C19	1.407623
C18	H45	1.082525
C19	H46	1.082126
C20	C22	1.207062
C21	C22	1.418036
C21	H47	1.087564

Solvation input


CPCM Dielectric	-0.09603198Eh
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	-870.50669619	Eh
Nuclear Repulsion	1680.91373405	Eh
Electronic Energy	-2551.42043024	Eh
One Electron Energy	-4493.07314841	Eh
Two Electron Energy	1941.65271817	Eh
Potential Energy	-1736.70947229	Eh
Kinetic Energy	866.20277611	Eh
Virial Ratio	2.00496872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.41623	17.19557	3.77934
y	-12.89885	10.91260	-1.98625
z	-6.51571	5.97342	-0.54229
μ [Debye]			10.93939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50669619	Eh
Dispersion correction	-0.02196661	Eh
Final Single Point Energy	-870.5286628	Eh
CPCM Dielectric	-0.09603198	Eh
Nuclear Repulsion	1680.91373405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License