terbinafine_CONF29_octanol

Title:	terbinafine_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF29_octanol
N	-2.164733	-0.772280	-1.091265
C	-1.469801	0.411184	-1.570958
C	-1.197148	1.429323	-0.495552
C	-2.257481	2.072188	0.208881
C	-1.942088	3.026534	1.214546
C	4.783866	-2.923240	-0.330940
C	-1.487264	-1.459008	-0.003909
C	0.098931	1.763726	-0.197172
C	-3.623346	1.813231	-0.063762
C	-2.524685	-1.644785	-2.187131
C	-0.588152	3.328333	1.492334
C	0.411520	2.714259	0.794546
C	-2.989074	3.668889	1.916249
C	5.188726	-2.483285	-1.742623
C	4.829472	-4.452373	-0.232063
C	5.738536	-2.307444	0.697313
C	-0.110665	-1.969078	-0.313603
C	-4.614474	2.457203	0.626807
C	-4.297140	3.390943	1.632724
C	3.417516	-2.465602	-0.062183
C	0.968303	-1.628080	0.397644
C	2.284421	-2.096452	0.133896
H	-2.095952	0.861933	-2.348137
H	-0.515333	0.163347	-2.061062
H	-1.439118	-0.796146	0.863956
H	-2.121834	-2.301107	0.291176
H	0.907201	1.282799	-0.734997
H	-3.886853	1.088464	-0.820838
H	-3.074689	-2.508473	-1.810208
H	-1.671508	-2.020081	-2.770795
H	-3.180848	-1.115804	-2.881223
H	-0.358529	4.057260	2.260466
H	1.448154	2.948012	1.000610
H	-2.735867	4.391547	2.683070
H	4.521206	-2.902482	-2.496756
H	6.202330	-2.823035	-1.963990
H	5.169503	-1.397086	-1.841129
H	4.551378	-4.795175	0.765450
H	4.153077	-4.917888	-0.950139
H	5.839702	-4.809876	-0.440900
H	5.476844	-2.605390	1.713449
H	6.760289	-2.639199	0.502865
H	5.724954	-1.217643	0.650753
H	0.000420	-2.650930	-1.151605
H	-5.652089	2.245046	0.402349
H	-5.090570	3.889526	2.174584
H	0.860151	-0.942645	1.234687

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	C7	1.453583
N1	C2	1.453830
N1	C10	1.446289
C2	H23	1.095101
C2	H24	1.101197
C2	C3	1.505804
C3	C4	1.426116
C3	C8	1.371378
C4	C5	1.421834
C4	C9	1.416679
C5	C13	1.414633
C5	C11	1.414705
C6	C20	1.465802
C6	C15	1.533005
C6	C14	1.533076
C6	C16	1.532287
C7	H25	1.093112
C7	H26	1.094936
C7	C17	1.500369
C8	H27	1.083442
C8	C12	1.408804
C9	H28	1.080688
C9	C18	1.368912
C10	H29	1.091115
C10	H31	1.091849
C10	H30	1.099737
C11	H32	1.083553
C11	C12	1.365042
C12	H33	1.082457
C13	H34	1.083680
C13	C19	1.366996
C14	H35	1.090883
C14	H36	1.091708
C14	H37	1.090826
C15	H40	1.091781
C15	H38	1.090817
C15	H39	1.090801
C16	H43	1.090880
C16	H41	1.090774
C16	H42	1.091719
C17	C21	1.336534
C17	H44	1.086052
C18	H45	1.082607
C18	C19	1.408702
C19	H46	1.082464
C20	C22	1.207735
C21	H47	1.087271
C21	C22	1.421655

Solvation input


CPCM Dielectric	-0.01771553Eh
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	-870.04353058	Eh
Nuclear Repulsion	1645.59553328	Eh
Electronic Energy	-2515.63906386	Eh
One Electron Energy	-4443.80995489	Eh
Two Electron Energy	1928.17089104	Eh
Potential Energy	-1735.90329440	Eh
Kinetic Energy	865.85976382	Eh
Virial Ratio	2.00483192
Dispersion correction	-0.020962298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79190	-18.42327	0.36864
y	-18.41729	18.07589	-0.34140
z	-7.25063	6.89590	-0.35473
μ [Debye]			1.56333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04353058	Eh
Final Single Point Energy	-870.06449288
CPCM Dielectric	-0.01771553	Eh
Nuclear Repulsion	1645.59553328	Eh
Dispersion correction	-0.020962298	Eh

Report data

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