terbinafine_CONF61_octanol

Title:	terbinafine_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466934
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_CONF61_octanol
N	2.154054	-1.080962	-0.675346
C	3.310297	-0.297318	-0.113967
C	2.882743	0.708738	0.909963
C	2.125956	1.861894	0.546529
C	1.680638	2.735416	1.575832
C	-4.786389	-2.128916	-1.356957
C	1.402273	-1.858377	0.369363
C	3.210431	0.496799	2.225269
C	1.788724	2.183046	-0.791363
C	2.603940	-1.944341	-1.793762
C	2.038996	2.473227	2.918695
C	2.801307	1.386259	3.236138
C	0.889699	3.859181	1.243361
C	-5.608827	-2.906277	-0.322627
C	-4.718505	-2.916654	-2.669625
C	-5.424776	-0.757108	-1.603341
C	0.060605	-2.263948	-0.143202
C	1.020639	3.278629	-1.082161
C	0.555155	4.121733	-0.055776
C	-3.429710	-1.936188	-0.839714
C	-1.013534	-1.501738	0.086958
C	-2.313351	-1.766769	-0.413380
H	3.805431	0.164289	-0.968753
H	3.997422	-1.024903	0.316218
H	2.026983	-2.709309	0.640590
H	1.298434	-1.211462	1.237989
H	3.788538	-0.378662	2.495856
H	2.156211	1.584654	-1.616540
H	1.749333	-2.460482	-2.221449
H	3.322938	-2.666539	-1.415356
H	3.066370	-1.323316	-2.556237
H	1.700842	3.151918	3.692351
H	3.081772	1.193009	4.263007
H	0.551107	4.511406	2.039447
H	-5.176703	-3.888160	-0.125402
H	-6.624984	-3.054207	-0.692979
H	-5.671343	-2.366838	0.623301
H	-5.724398	-3.061350	-3.068173
H	-4.132363	-2.387379	-3.422069
H	-4.271083	-3.900439	-2.521522
H	-6.440626	-0.882922	-1.982743
H	-5.480109	-0.171924	-0.684508
H	-4.861159	-0.180909	-2.338348
H	-0.021974	-3.174796	-0.724606
H	0.775914	3.502765	-2.112253
H	-0.056035	4.980698	-0.300073
H	-0.902613	-0.595358	0.677824
H	1.486803	-0.411729	-1.069409

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	1.505371
N1	C7	1.503651
N1	C10	1.482793
N1	H48	1.023905
C2	C3	1.497793
C2	H23	1.090366
C2	H24	1.089302
C3	C4	1.426387
C3	C8	1.371979
C4	C5	1.421553
C4	C9	1.416622
C5	C11	1.414371
C5	C13	1.413849
C6	C15	1.532396
C6	C20	1.464671
C6	C14	1.533145
C6	C16	1.533004
C7	H25	1.089914
C7	H26	1.088022
C7	C17	1.492409
C8	C12	1.407259
C8	H27	1.083447
C9	C18	1.369241
C9	H28	1.083530
C10	H31	1.086684
C10	H30	1.087069
C10	H29	1.086127
C11	C12	1.365060
C11	H32	1.083288
C12	H33	1.081881
C13	H34	1.083418
C13	C19	1.366971
C14	H35	1.090744
C14	H37	1.090726
C14	H36	1.091613
C15	H40	1.090850
C15	H38	1.091603
C15	H39	1.090810
C16	H43	1.090828
C16	H42	1.090759
C16	H41	1.091662
C17	H44	1.083741
C17	C21	1.337054
C18	H45	1.082228
C18	C19	1.407468
C19	H46	1.082153
C20	C22	1.206947
C21	C22	1.417781
C21	H47	1.087635

Solvation input


CPCM Dielectric	-0.09507088Eh
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	-870.50625169	Eh
Nuclear Repulsion	1662.01711580	Eh
Electronic Energy	-2532.52336749	Eh
One Electron Energy	-4455.36103468	Eh
Two Electron Energy	1922.83766719	Eh
Potential Energy	-1736.70825279	Eh
Kinetic Energy	866.20200110	Eh
Virial Ratio	2.00496911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.71929	19.11772	3.39843
y	-15.89192	14.16994	-1.72198
z	-11.25177	10.13116	-1.12060
μ [Debye]			10.09394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50625169	Eh
Dispersion correction	-0.0210826	Eh
Final Single Point Energy	-870.5273343	Eh
CPCM Dielectric	-0.09507088	Eh
Nuclear Repulsion	1662.0171158	Eh

Report data

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