terbinafine_CONF38_gas

Title:	terbinafine_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433539
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_CONF38_gas
N	-1.930445	-1.115043	0.611280
C	-1.810710	-0.281067	-0.571033
C	-2.383647	1.100713	-0.403647
C	-1.861719	2.013356	0.558768
C	-2.412869	3.319812	0.641323
C	4.956187	-2.471082	-1.186274
C	-1.276367	-2.395469	0.424493
C	-3.408891	1.505185	-1.217866
C	-0.802410	1.676471	1.434289
C	-3.300128	-1.275144	1.041920
C	-3.470563	3.687436	-0.221343
C	-3.959116	2.798176	-1.132296
C	-1.890302	4.234699	1.582848
C	5.483251	-3.762051	-1.824403
C	5.602215	-2.272224	0.190248
C	5.284057	-1.275270	-2.089613
C	0.204508	-2.261702	0.284395
C	-0.315450	2.586017	2.332269
C	-0.863848	3.879417	2.411049
C	3.504207	-2.568637	-1.025011
C	0.899572	-2.741107	-0.749306
C	2.309439	-2.642683	-0.882427
H	-2.296017	-0.753508	-1.443793
H	-0.749131	-0.202844	-0.825390
H	-1.485777	-3.002893	1.311361
H	-1.684504	-2.954668	-0.436836
H	-3.807541	0.811694	-1.948679
H	-0.393738	0.677213	1.407608
H	-3.745363	-0.306018	1.261785
H	-3.329675	-1.865069	1.958576
H	-3.938160	-1.776893	0.296589
H	-3.885124	4.685575	-0.148662
H	-4.768224	3.079297	-1.793193
H	-2.318538	5.228333	1.636487
H	5.036178	-3.929542	-2.804373
H	5.262476	-4.628629	-1.201108
H	6.565876	-3.702745	-1.951360
H	5.376582	-3.105762	0.855294
H	6.687003	-2.201171	0.091195
H	5.244397	-1.357600	0.663320
H	6.364516	-1.186548	-2.218513
H	4.833610	-1.390886	-3.075440
H	4.916377	-0.343811	-1.659162
H	0.723704	-1.753527	1.090701
H	0.494568	2.307561	2.993637
H	-0.471502	4.588676	3.127948
H	0.370893	-3.241948	-1.556015

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	1.449896
N1	C10	1.444685
N1	C2	1.451798
C2	H24	1.094425
C2	C3	1.505188
C2	H23	1.104732
C3	C4	1.425331
C3	C8	1.370283
C4	C9	1.414978
C4	C5	1.420355
C5	C13	1.412998
C5	C11	1.413526
C6	C20	1.464161
C6	C15	1.533528
C6	C14	1.533495
C6	C16	1.534108
C7	H25	1.095149
C7	H26	1.105064
C7	C17	1.493490
C8	C12	1.407798
C8	H27	1.083485
C9	C18	1.367762
C9	H28	1.079926
C10	H29	1.088935
C10	H30	1.090478
C10	H31	1.101978
C11	H32	1.083247
C11	C12	1.363563
C12	H33	1.081882
C13	C19	1.365925
C13	H34	1.083315
C14	H36	1.090044
C14	H37	1.091656
C14	H35	1.090077
C15	H38	1.089946
C15	H40	1.090123
C15	H39	1.091616
C16	H41	1.091732
C16	H43	1.089997
C16	H42	1.090011
C17	H44	1.085327
C17	C21	1.334721
C18	H45	1.082162
C18	C19	1.407064
C19	H46	1.082094
C20	C22	1.205522
C21	C22	1.419554
C21	H47	1.086795

Total SCF energy

	Value	Units
Total Energy	-870.02523191	Eh
Nuclear Repulsion	1620.83560177	Eh
Electronic Energy	-2490.86083368	Eh
One Electron Energy	-4393.44696506	Eh
Two Electron Energy	1902.58613138	Eh
Potential Energy	-1735.91702749	Eh
Kinetic Energy	865.89179559	Eh
Virial Ratio	2.00477362
Dispersion correction	-0.019830574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98088	-17.92293	0.05795
y	-15.50083	15.29819	-0.20263
z	-4.04111	3.96104	-0.08007
μ [Debye]			0.57306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02523191	Eh
Final Single Point Energy	-870.04506248
Nuclear Repulsion	1620.83560177	Eh
Dispersion correction	-0.019830574	Eh

Report data

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