terbinafine_CONF78_gas

Title:	terbinafine_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433522
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_CONF78_gas
N	-0.714548	0.336865	-0.793094
C	-1.185560	0.152535	0.563980
C	-1.810403	1.393972	1.145172
C	-2.972675	1.980857	0.566146
C	-3.540825	3.130820	1.174534
C	5.268171	-3.772575	-0.380601
C	-0.402283	-0.904177	-1.475408
C	-1.264632	1.959935	2.266565
C	-3.599142	1.457441	-0.589590
C	0.321721	1.335546	-0.914567
C	-2.939254	3.677022	2.330905
C	-1.824700	3.103407	2.867170
C	-4.702937	3.709152	0.616566
C	4.866325	-4.951948	0.513932
C	6.138956	-2.793166	0.416714
C	6.048971	-4.284774	-1.597121
C	0.797317	-1.644180	-0.957640
C	-4.726086	2.036765	-1.103422
C	-5.287367	3.175025	-0.496117
C	4.060607	-3.082309	-0.837663
C	1.909194	-1.831446	-1.672305
C	3.063619	-2.513347	-1.205274
H	-0.388092	-0.178278	1.249947
H	-1.928581	-0.653021	0.552166
H	-1.284819	-1.550587	-1.412195
H	-0.258603	-0.681967	-2.537173
H	-0.378871	1.515312	2.704771
H	-3.163024	0.604787	-1.088143
H	-0.044534	2.296552	-0.554728
H	0.586893	1.459003	-1.965426
H	1.242928	1.094853	-0.364857
H	-3.379154	4.556088	2.786070
H	-1.364110	3.522417	3.751981
H	-5.127225	4.586319	1.090132
H	4.242918	-5.663432	-0.027359
H	4.308291	-4.610949	1.385941
H	5.755979	-5.477985	0.865543
H	5.606721	-2.413915	1.288982
H	7.046006	-3.292465	0.762918
H	6.434062	-1.940156	-0.194225
H	6.955209	-4.800294	-1.273679
H	5.452106	-4.984017	-2.182661
H	6.342305	-3.463149	-2.250634
H	0.754567	-2.030738	0.055822
H	-5.188174	1.620632	-1.989086
H	-6.177571	3.626007	-0.914410
H	1.956788	-1.445296	-2.687573

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	1.450258
N1	C2	1.448268
N1	C10	1.444290
C2	H23	1.102698
C2	C3	1.506446
C2	H24	1.095965
C3	C8	1.369563
C3	C4	1.424985
C4	C5	1.419629
C4	C9	1.414974
C5	C11	1.413300
C5	C13	1.412905
C6	C15	1.534021
C6	C14	1.533816
C6	C16	1.533596
C6	C20	1.464098
C7	H26	1.094242
C7	H25	1.095770
C7	C17	1.501575
C8	C12	1.407811
C8	H27	1.083645
C9	H28	1.079710
C9	C18	1.367349
C10	H31	1.099426
C10	H29	1.089568
C10	H30	1.090808
C11	C12	1.363395
C11	H32	1.083256
C12	H33	1.081944
C13	H34	1.083378
C13	C19	1.365618
C14	H37	1.091709
C14	H36	1.089992
C14	H35	1.089882
C15	H40	1.089936
C15	H38	1.089934
C15	H39	1.091740
C16	H43	1.090042
C16	H41	1.091624
C16	H42	1.089975
C17	C21	1.334948
C17	H44	1.085523
C18	C19	1.406944
C18	H45	1.082170
C19	H46	1.082043
C20	C22	1.205338
C21	H47	1.087265
C21	C22	1.419790

Total SCF energy

	Value	Units
Total Energy	-870.02329581	Eh
Nuclear Repulsion	1590.55439703	Eh
Electronic Energy	-2460.57769283	Eh
One Electron Energy	-4332.86416388	Eh
Two Electron Energy	1872.28647105	Eh
Potential Energy	-1735.92552837	Eh
Kinetic Energy	865.90223256	Eh
Virial Ratio	2.00475927
Dispersion correction	-0.019688708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52239	-26.16482	0.35758
y	-17.35569	17.16422	-0.19147
z	-2.82771	2.91988	0.09217
μ [Debye]			1.05727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02329581	Eh
Final Single Point Energy	-870.04298452
Nuclear Repulsion	1590.55439703	Eh
Dispersion correction	-0.019688708	Eh

Report data

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