terbinafine_CONF57_gas

Title:	terbinafine_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433530
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_CONF57_gas
N	-1.793799	-1.222880	0.953003
C	-2.991239	-0.423273	1.128087
C	-2.994476	0.847594	0.321727
C	-2.008494	1.856025	0.525957
C	-2.071774	3.047740	-0.243790
C	4.817485	-2.381537	-0.802361
C	-1.578775	-1.663358	-0.406780
C	-3.977669	1.052789	-0.610966
C	-0.970757	1.729379	1.479623
C	-1.753623	-2.318759	1.893605
C	-3.104718	3.209964	-1.195241
C	-4.040160	2.234011	-1.374450
C	-1.103670	4.057006	-0.041051
C	5.617219	-1.073037	-0.785256
C	4.949362	-3.049554	-2.176012
C	5.349627	-3.324767	0.284375
C	-0.148978	-1.988438	-0.711928
C	-0.051648	2.726425	1.656563
C	-0.113975	3.903163	0.887491
C	3.407770	-2.088046	-0.536319
C	0.894267	-1.548167	-0.006233
C	2.247153	-1.849347	-0.313406
H	-3.063782	-0.174015	2.192191
H	-3.906417	-0.993185	0.891960
H	-2.209143	-2.533787	-0.661937
H	-1.892488	-0.868324	-1.090957
H	-4.727219	0.285742	-0.766743
H	-0.891147	0.820807	2.057901
H	-2.590693	-3.024708	1.771652
H	-1.786431	-1.937126	2.915483
H	-0.826557	-2.878980	1.780854
H	-3.143477	4.122766	-1.777179
H	-4.831170	2.359546	-2.101796
H	-1.160513	4.960570	-0.635891
H	5.260687	-0.383495	-1.550370
H	6.673748	-1.273912	-0.974335
H	5.534242	-0.574336	0.180454
H	5.996022	-3.279457	-2.385062
H	4.383720	-3.980395	-2.217082
H	4.581083	-2.396685	-2.967434
H	5.265965	-2.872692	1.272683
H	4.795596	-4.263362	0.296525
H	6.401860	-3.553320	0.103554
H	0.023594	-2.601985	-1.589598
H	0.735617	2.607784	2.389438
H	0.622763	4.681961	1.033638
H	0.715609	-0.923099	0.863054

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	C10	1.444748
N1	C2	1.450479
N1	C7	1.445429
C2	H23	1.095312
C2	H24	1.103679
C2	C3	1.505101
C3	C8	1.370653
C3	C4	1.425063
C4	C9	1.415068
C4	C5	1.420105
C5	C13	1.413134
C5	C11	1.413700
C6	C20	1.464313
C6	C16	1.534227
C6	C15	1.533152
C6	C14	1.533636
C7	H25	1.104588
C7	H26	1.094803
C7	C17	1.497702
C8	C12	1.407870
C8	H27	1.083722
C9	H28	1.079929
C9	C18	1.367542
C10	H31	1.089042
C10	H29	1.101782
C10	H30	1.091309
C11	H32	1.083218
C11	C12	1.363691
C12	H33	1.081891
C13	H34	1.083279
C13	C19	1.365780
C14	H37	1.090038
C14	H35	1.089946
C14	H36	1.091950
C15	H40	1.090053
C15	H38	1.091812
C15	H39	1.090001
C16	H41	1.090011
C16	H43	1.091846
C16	H42	1.089981
C17	C21	1.334243
C17	H44	1.084678
C18	C19	1.407149
C18	H45	1.082113
C19	H46	1.081974
C20	C22	1.205695
C21	C22	1.419636
C21	H47	1.085490

Total SCF energy

	Value	Units
Total Energy	-870.02413592	Eh
Nuclear Repulsion	1649.00247362	Eh
Electronic Energy	-2519.02660954	Eh
One Electron Energy	-4449.93733451	Eh
Two Electron Energy	1930.91072497	Eh
Potential Energy	-1735.91425579	Eh
Kinetic Energy	865.89011988	Eh
Virial Ratio	2.00477430
Dispersion correction	-0.020575675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.75979	-18.95350	-0.19371
y	-17.48975	17.33423	-0.15552
z	-0.90741	0.86358	-0.04383
μ [Debye]			0.64117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02413592	Eh
Final Single Point Energy	-870.04471159
Nuclear Repulsion	1649.00247362	Eh
Dispersion correction	-0.020575675	Eh

Report data

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