terbinafine_CONF89_gas

Title:	terbinafine_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466872
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_CONF89_gas
N	1.074903	-0.171797	-0.644498
C	0.507587	1.054960	0.035053
C	1.496719	1.647827	0.984231
C	2.668533	2.288489	0.489534
C	3.630562	2.750814	1.425301
C	-5.405365	-3.361596	-0.589903
C	0.249951	-0.597934	-1.841597
C	1.289999	1.535952	2.335436
C	2.926151	2.489029	-0.888218
C	1.300272	-1.286304	0.308750
C	3.380097	2.607354	2.808908
C	2.229346	2.027128	3.258756
C	4.816927	3.356925	0.957014
C	-5.357182	-4.640370	0.256386
C	-6.144950	-3.634489	-1.907560
C	-6.111211	-2.242008	0.185122
C	-1.150526	-0.940765	-1.484329
C	4.084517	3.083405	-1.311085
C	5.047351	3.511924	-0.380717
C	-4.040193	-2.940655	-0.899742
C	-1.592197	-2.205079	-1.458189
C	-2.916470	-2.582612	-1.153270
H	-0.400743	0.739587	0.546139
H	0.220025	1.745996	-0.759514
H	0.294669	0.235151	-2.545916
H	0.770847	-1.444765	-2.289662
H	0.389364	1.059218	2.704438
H	2.184900	2.228465	-1.636649
H	0.344195	-1.608300	0.711664
H	1.948416	-0.946548	1.110715
H	1.770944	-2.113733	-0.215918
H	4.116284	2.973178	3.513493
H	2.038627	1.933403	4.318570
H	5.544904	3.704831	1.678927
H	-4.828837	-4.477661	1.195677
H	-4.862816	-5.452008	-0.276684
H	-6.371940	-4.962230	0.493622
H	-5.661212	-4.425729	-2.479505
H	-7.166912	-3.949613	-1.693289
H	-6.191435	-2.742262	-2.531423
H	-5.603555	-2.027005	1.125496
H	-6.155058	-1.321841	-0.397293
H	-7.133815	-2.541517	0.417621
H	-1.841652	-0.129058	-1.291069
H	4.254400	3.240700	-2.367653
H	5.959064	3.978149	-0.727382
H	-0.903625	-3.014360	-1.693058
H	1.992481	0.103284	-1.003802

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	C10	1.483779
N1	H48	1.023093
N1	C2	1.512802
N1	C7	1.514987
C2	C3	1.493590
C2	H24	1.091586
C2	H23	1.088913
C3	C8	1.371497
C3	C4	1.424191
C4	C5	1.419473
C4	C9	1.415904
C5	C11	1.413394
C5	C13	1.412135
C6	C20	1.461809
C6	C14	1.534207
C6	C15	1.535473
C6	C16	1.533740
C7	C17	1.485432
C7	H25	1.091831
C7	H26	1.090513
C8	H27	1.083781
C8	C12	1.405755
C9	H28	1.085125
C9	C18	1.368909
C10	H30	1.085667
C10	H31	1.086944
C10	H29	1.086326
C11	H32	1.082700
C11	C12	1.365010
C12	H33	1.080909
C13	H34	1.082658
C13	C19	1.366252
C14	H35	1.089904
C14	H36	1.089641
C14	H37	1.090692
C15	H38	1.089580
C15	H40	1.089695
C15	H39	1.090698
C16	H43	1.090633
C16	H41	1.090066
C16	H42	1.089879
C17	H44	1.083454
C17	C21	1.339495
C18	H45	1.081637
C18	C19	1.405796
C19	H46	1.081093
C20	C22	1.206327
C21	C22	1.410392
C21	H47	1.088224

Total SCF energy

	Value	Units
Total Energy	-870.41680290	Eh
Nuclear Repulsion	1617.45411958	Eh
Electronic Energy	-2487.87092248	Eh
One Electron Energy	-4366.77452099	Eh
Two Electron Energy	1878.90359851	Eh
Potential Energy	-1736.66552592	Eh
Kinetic Energy	866.24872302	Eh
Virial Ratio	2.00481164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.76380	25.12279	1.35899
y	-18.13701	17.92882	-0.20819
z	-3.87789	3.43638	-0.44152
μ [Debye]			3.67035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.4168029	Eh
Dispersion correction	-0.02074117	Eh
Final Single Point Energy	-870.43754407	Eh
Nuclear Repulsion	1617.45411958	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License