terbinafine_CONF71_gas

Title:	terbinafine_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466865
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_CONF71_gas
N	2.252471	-1.178001	-0.517424
C	3.400020	-0.363979	0.034885
C	2.903847	0.738492	0.913797
C	2.129359	1.800276	0.363977
C	1.564565	2.753047	1.251946
C	-4.758120	-2.033311	-1.119352
C	1.447491	-1.880725	0.556217
C	3.151135	0.693822	2.262312
C	1.886611	1.954530	-1.022700
C	2.700393	-2.111494	-1.577260
C	1.839460	2.663565	2.635643
C	2.633108	1.669902	3.131403
C	0.746822	3.782153	0.735151
C	-4.738736	-2.217301	-2.642822
C	-5.588042	-0.797748	-0.749592
C	-5.347104	-3.281895	-0.449245
C	0.101408	-2.260635	0.044183
C	1.091972	2.964800	-1.493742
C	0.502274	3.880956	-0.605511
C	-3.386459	-1.846340	-0.648503
C	-0.950704	-1.448400	0.218501
C	-2.255654	-1.692770	-0.257159
H	3.960676	0.004252	-0.826368
H	4.046062	-1.053462	0.578609
H	2.041135	-2.735937	0.881990
H	1.366434	-1.181222	1.386631
H	3.751316	-0.109550	2.673351
H	2.376642	1.313246	-1.748353
H	3.399909	-2.826523	-1.150884
H	3.191540	-1.553274	-2.370370
H	1.842431	-2.637792	-1.986131
H	1.415159	3.404780	3.301187
H	2.853517	1.617068	4.188232
H	0.317848	4.501746	1.421025
H	-4.316197	-1.346489	-3.143991
H	-5.757047	-2.354165	-3.008637
H	-4.157637	-3.093040	-2.930983
H	-5.186462	0.104020	-1.211623
H	-6.614498	-0.924504	-1.095954
H	-5.613779	-0.644668	0.329061
H	-4.773012	-4.174765	-0.695642
H	-5.368493	-3.179344	0.635398
H	-6.371088	-3.433216	-0.793039
H	-0.019788	-3.207421	-0.467361
H	0.929971	3.071238	-2.557844
H	-0.125706	4.672912	-0.989180
H	-0.810815	-0.516049	0.763807
H	1.601176	-0.513744	-0.946022

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	1.511471
N1	C7	1.514767
N1	C10	1.481653
N1	H48	1.024265
C2	H24	1.090134
C2	C3	1.494696
C2	H23	1.091644
C3	C4	1.424612
C3	C8	1.371729
C4	C5	1.419596
C4	C9	1.416190
C5	C11	1.413574
C5	C13	1.412388
C6	C20	1.462228
C6	C14	1.534662
C6	C16	1.534571
C6	C15	1.533659
C7	H25	1.090839
C7	H26	1.088789
C7	C17	1.489446
C8	H27	1.083779
C8	C12	1.405846
C9	C18	1.368933
C9	H28	1.085333
C10	H30	1.087133
C10	H29	1.087376
C10	H31	1.086399
C11	C12	1.364925
C11	H32	1.082765
C12	H33	1.080860
C13	H34	1.082708
C13	C19	1.366360
C14	H37	1.089785
C14	H36	1.090646
C14	H35	1.089965
C15	H40	1.089765
C15	H38	1.089920
C15	H39	1.090709
C16	H42	1.089690
C16	H43	1.090704
C16	H41	1.089729
C17	C21	1.340542
C17	H44	1.082945
C18	H45	1.081613
C18	C19	1.405717
C19	H46	1.081090
C20	C22	1.206422
C21	H47	1.089131
C21	C22	1.410271

Total SCF energy

	Value	Units
Total Energy	-870.41660693	Eh
Nuclear Repulsion	1672.43393705	Eh
Electronic Energy	-2542.85054398	Eh
One Electron Energy	-4476.64295683	Eh
Two Electron Energy	1933.79241285	Eh
Potential Energy	-1736.65577278	Eh
Kinetic Energy	866.23916585	Eh
Virial Ratio	2.00482250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37450	17.79035	2.41585
y	-15.94800	14.84169	-1.10631
z	-9.32205	8.77819	-0.54386
μ [Debye]			6.89386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41660693	Eh
Dispersion correction	-0.02140537	Eh
Final Single Point Energy	-870.4380123	Eh
Nuclear Repulsion	1672.43393705	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License