terbinafine_CONF143_octanol

Title:	terbinafine_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465865
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_CONF143_octanol
N	1.876295	-1.126681	-0.708150
C	3.001664	-0.129760	-0.651177
C	2.504490	1.284640	-0.570535
C	2.506374	2.029993	0.645428
C	1.990228	3.355956	0.627699
C	-4.997461	-3.016061	-0.778058
C	1.004769	-1.094530	0.515967
C	2.025721	1.861365	-1.721612
C	2.989143	1.521366	1.876729
C	2.400899	-2.485555	-0.987339
C	1.492457	3.899589	-0.577861
C	1.509593	3.168624	-1.731456
C	1.976770	4.116010	1.820824
C	-6.054075	-2.395682	0.143920
C	-4.912483	-4.526276	-0.535515
C	-5.360205	-2.742893	-2.242639
C	-0.254500	-1.865692	0.308558
C	2.963614	2.281839	3.013889
C	2.452395	3.593771	2.990140
C	-3.698294	-2.403928	-0.489867
C	-1.395222	-1.243562	-0.005141
C	-2.627682	-1.900387	-0.250941
H	3.571199	-0.276198	-1.567975
H	3.638708	-0.425303	0.179342
H	1.604729	-1.489574	1.335983
H	0.776535	-0.050620	0.719715
H	2.043917	1.297872	-2.648163
H	3.387636	0.517660	1.935723
H	2.977163	-2.458527	-1.908012
H	1.574213	-3.180075	-1.103710
H	3.034620	-2.796157	-0.160569
H	1.099875	4.909262	-0.573166
H	1.134123	3.588953	-2.654888
H	1.579926	5.123659	1.790909
H	-6.133528	-1.318825	-0.010355
H	-5.818553	-2.571009	1.194325
H	-7.031013	-2.837810	-0.060080
H	-5.877644	-4.991004	-0.745138
H	-4.168195	-4.992490	-1.182477
H	-4.649704	-4.749779	0.499176
H	-5.428129	-1.673058	-2.444052
H	-4.621893	-3.169567	-2.922883
H	-6.328322	-3.190943	-2.473927
H	-0.227267	-2.943641	0.414735
H	3.340286	1.870522	3.941459
H	2.438431	4.182866	3.897714
H	-1.402698	-0.159999	-0.095193
H	1.281222	-0.865280	-1.500210

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	1.504511
N1	C10	1.483137
N1	H48	1.024598
N1	C7	1.503015
C2	C3	1.501404
C2	H24	1.087627
C2	H23	1.089189
C3	C4	1.426226
C3	C8	1.373612
C4	C5	1.422989
C4	C9	1.416993
C5	C11	1.413042
C5	C13	1.414712
C6	C14	1.533410
C6	C15	1.531926
C6	C16	1.533363
C6	C20	1.464785
C7	C17	1.491130
C7	H26	1.087820
C7	H25	1.090155
C8	H27	1.084598
C8	C12	1.405493
C9	C18	1.368248
C9	H28	1.081528
C10	H29	1.086485
C10	H30	1.085960
C10	H31	1.087026
C11	C12	1.365791
C11	H32	1.083320
C12	H33	1.081841
C13	C19	1.366109
C13	H34	1.083391
C14	H35	1.090750
C14	H36	1.090670
C14	H37	1.091559
C15	H40	1.090684
C15	H39	1.090816
C15	H38	1.091535
C16	H43	1.091556
C16	H42	1.090820
C16	H41	1.090746
C17	C21	1.336675
C17	H44	1.083508
C18	H45	1.082335
C18	C19	1.408217
C19	H46	1.082090
C20	C22	1.207000
C21	H47	1.087324
C21	C22	1.418025

Solvation input


CPCM Dielectric	-0.09754784Eh
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	-870.50597248	Eh
Nuclear Repulsion	1636.06976639	Eh
Electronic Energy	-2506.57573887	Eh
One Electron Energy	-4403.63233254	Eh
Two Electron Energy	1897.05659367	Eh
Potential Energy	-1736.70962469	Eh
Kinetic Energy	866.20365221	Eh
Virial Ratio	2.00496687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24747	20.19833	2.95086
y	-21.34935	19.45372	-1.89563
z	-5.82579	4.60854	-1.21725
μ [Debye]			9.43644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50597248	Eh
Dispersion correction	-0.02062469	Eh
Final Single Point Energy	-870.52659717	Eh
CPCM Dielectric	-0.09754784	Eh
Nuclear Repulsion	1636.06976639	Eh

Report data

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