terbinafine_CONF51_octanol

Title:	terbinafine_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466930
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_CONF51_octanol
N	1.026679	-0.530890	0.697837
C	2.240030	-0.098901	1.478379
C	3.090153	0.859823	0.704007
C	2.689981	2.218329	0.533108
C	3.501832	3.071667	-0.262036
C	-5.497586	-2.980555	-1.142629
C	0.044738	-1.251736	1.579154
C	4.258761	0.417162	0.138866
C	1.522235	2.764229	1.119996
C	1.386688	-1.333651	-0.495663
C	4.692228	2.567563	-0.835234
C	5.070390	1.271894	-0.629886
C	3.111461	4.415572	-0.461903
C	-5.323989	-3.717775	-2.475597
C	-6.097108	-1.591851	-1.387860
C	-6.416670	-3.787459	-0.218773
C	-1.279440	-1.387285	0.915349
C	1.173866	4.071643	0.913603
C	1.970353	4.906663	0.108305
C	-4.186607	-2.833836	-0.504747
C	-1.823974	-2.567773	0.609652
C	-3.103029	-2.705746	0.011090
H	2.789494	-1.006560	1.724620
H	1.877251	0.333962	2.409560
H	0.486400	-2.215012	1.833765
H	-0.046555	-0.657854	2.489262
H	4.562330	-0.613168	0.279923
H	0.893033	2.159495	1.760991
H	2.039194	-0.753132	-1.140410
H	0.482853	-1.589464	-1.040284
H	1.892799	-2.238658	-0.169200
H	5.303322	3.228949	-1.437245
H	5.986221	0.892298	-1.062393
H	3.736939	5.053610	-1.074177
H	-4.673019	-3.165554	-3.154374
H	-6.293711	-3.837355	-2.962068
H	-4.896960	-4.710483	-2.328847
H	-6.231536	-1.045466	-0.453537
H	-5.462410	-0.993586	-2.042554
H	-7.074681	-1.688249	-1.863431
H	-6.013990	-4.782319	-0.025043
H	-6.558376	-3.286131	0.739434
H	-7.396950	-3.905827	-0.683892
H	-1.818402	-0.468011	0.709495
H	0.279782	4.467837	1.377100
H	1.680033	5.936633	-0.049883
H	-1.279192	-3.483571	0.821357
H	0.560211	0.316544	0.360161

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	H48	1.024579
N1	C2	1.506015
N1	C10	1.482725
N1	C7	1.503511
C2	C3	1.497168
C2	H23	1.089215
C2	H24	1.089072
C3	C8	1.371487
C3	C4	1.426493
C4	C9	1.416360
C4	C5	1.421106
C5	C13	1.413654
C5	C11	1.414114
C6	C20	1.465294
C6	C14	1.533112
C6	C16	1.532749
C6	C15	1.532339
C7	H25	1.089859
C7	H26	1.090563
C7	C17	1.487433
C8	C12	1.407227
C8	H27	1.083343
C9	C18	1.368682
C9	H28	1.082808
C10	H29	1.085571
C10	H31	1.087090
C10	H30	1.085804
C11	C12	1.365259
C11	H32	1.083183
C12	H33	1.081620
C13	H34	1.083141
C13	C19	1.366907
C14	H35	1.090618
C14	H37	1.090577
C14	H36	1.091473
C15	H39	1.090590
C15	H38	1.090673
C15	H40	1.091380
C16	H41	1.090609
C16	H42	1.090675
C16	H43	1.091465
C17	C21	1.335485
C17	H44	1.085321
C18	C19	1.407180
C18	H45	1.082213
C19	H46	1.081733
C20	C22	1.206912
C21	C22	1.418906
C21	H47	1.086413

Solvation input


CPCM Dielectric	-0.09713954Eh
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	-870.50832657	Eh
Nuclear Repulsion	1607.21949070	Eh
Electronic Energy	-2477.72781727	Eh
One Electron Energy	-4345.73312223	Eh
Two Electron Energy	1868.00530496	Eh
Potential Energy	-1736.72273338	Eh
Kinetic Energy	866.21440681	Eh
Virial Ratio	2.00495711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72279	25.41475	1.69196
y	-17.11233	16.22623	-0.88610
z	-4.76294	5.74879	0.98585
μ [Debye]			5.46327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50832657	Eh
Dispersion correction	-0.02027586	Eh
Final Single Point Energy	-870.52860244	Eh
CPCM Dielectric	-0.09713954	Eh
Nuclear Repulsion	1607.2194907	Eh

Report data

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