terbinafine_CONF90_gas

Title:	terbinafine_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465843
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_CONF90_gas
N	1.022109	-0.090684	-0.670338
C	0.496477	1.084164	0.124944
C	1.544543	1.618225	1.045414
C	2.679305	2.299735	0.519108
C	3.698681	2.706974	1.419184
C	-5.403116	-3.436507	-0.586906
C	0.132381	-0.433633	-1.847154
C	1.428782	1.412481	2.396375
C	2.846165	2.592843	-0.856074
C	1.299756	-1.268782	0.187340
C	3.540245	2.469187	2.803391
C	2.424480	1.849277	3.287404
C	4.849667	3.352842	0.916490
C	-5.779374	-2.975859	0.827498
C	-5.407265	-4.968550	-0.660236
C	-6.395871	-2.859068	-1.605817
C	-1.239523	-0.830726	-1.439647
C	3.972380	3.223251	-1.312567
C	4.991926	3.597709	-0.420143
C	-4.064208	-2.944989	-0.906764
C	-1.663490	-2.099220	-1.510704
C	-2.964437	-2.530206	-1.178525
H	-0.376436	0.729968	0.671180
H	0.157472	1.825060	-0.601422
H	0.123831	0.454632	-2.482242
H	0.637168	-1.231575	-2.392830
H	0.555940	0.905080	2.790511
H	2.059559	2.375413	-1.571223
H	0.367690	-1.621488	0.619738
H	1.992835	-0.984079	0.973155
H	1.739179	-2.056041	-0.419890
H	4.319698	2.793471	3.481330
H	2.304885	1.682115	4.348591
H	5.621605	3.658562	1.611372
H	-6.778168	-3.335783	1.076948
H	-5.785412	-1.888653	0.904258
H	-5.086273	-3.367519	1.572034
H	-4.705354	-5.403341	0.051161
H	-6.402750	-5.346287	-0.423741
H	-5.142645	-5.319717	-1.657320
H	-6.411466	-1.769840	-1.574159
H	-6.149144	-3.167041	-2.621463
H	-7.401017	-3.217338	-1.380162
H	-1.927535	-0.052525	-1.131539
H	4.073485	3.449474	-2.365444
H	5.877290	4.093394	-0.793371
H	-0.978332	-2.869730	-1.858583
H	1.918131	0.212234	-1.060421

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	C2	1.512954
N1	C10	1.483447
N1	H48	1.023122
N1	C7	1.514637
C2	C3	1.493629
C2	H23	1.088947
C2	H24	1.091540
C3	C4	1.424478
C3	C8	1.371432
C4	C5	1.419545
C4	C9	1.415938
C5	C11	1.413391
C5	C13	1.412309
C6	C16	1.535310
C6	C14	1.534375
C6	C15	1.533803
C6	C20	1.461702
C7	C17	1.485216
C7	H25	1.091982
C7	H26	1.090543
C8	H27	1.083814
C8	C12	1.405752
C9	C18	1.369000
C9	H28	1.085110
C10	H30	1.085781
C10	H31	1.087013
C10	H29	1.086332
C11	H32	1.082732
C11	C12	1.365097
C12	H33	1.080909
C13	C19	1.366303
C13	H34	1.082688
C14	H37	1.090009
C14	H35	1.090578
C14	H36	1.089929
C15	H40	1.089733
C15	H38	1.089866
C15	H39	1.090690
C16	H41	1.089800
C16	H43	1.090686
C16	H42	1.089614
C17	C21	1.339356
C17	H44	1.083461
C18	C19	1.405743
C18	H45	1.081642
C19	H46	1.081144
C20	C22	1.206398
C21	C22	1.410161
C21	H47	1.088185

Total SCF energy

	Value	Units
Total Energy	-870.41677207	Eh
Nuclear Repulsion	1615.85485841	Eh
Electronic Energy	-2486.27163047	Eh
One Electron Energy	-4363.58278249	Eh
Two Electron Energy	1877.31115202	Eh
Potential Energy	-1736.66366919	Eh
Kinetic Energy	866.24689713	Eh
Virial Ratio	2.00481373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.86836	25.18764	1.31929
y	-18.37070	18.23613	-0.13457
z	-4.04121	3.55186	-0.48935
μ [Debye]			3.59293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41677207	Eh
Dispersion correction	-0.02071566	Eh
Final Single Point Energy	-870.43748773	Eh
Nuclear Repulsion	1615.85485841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License