terbinafine_CONF27_gas

Title:	terbinafine_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465813
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_CONF27_gas
N	2.313862	-1.329199	-0.131117
C	2.136355	-0.800239	1.275672
C	2.418637	0.664964	1.342728
C	1.498939	1.596544	0.778087
C	1.835414	2.975719	0.805841
C	-4.627970	-1.683277	-1.019707
C	1.656803	-2.678401	-0.332723
C	3.573164	1.107919	1.936596
C	0.264558	1.220450	0.195021
C	3.738572	-1.345421	-0.543371
C	3.038544	3.386505	1.423683
C	3.885802	2.477319	1.988730
C	0.952797	3.916216	0.230180
C	-5.339803	-2.368948	-2.192844
C	-4.854861	-0.165528	-1.083842
C	-5.149792	-2.236743	0.312173
C	0.177621	-2.581920	-0.195576
C	-0.571667	2.157220	-0.350587
C	-0.222044	3.518850	-0.343620
C	-3.192330	-1.939961	-1.112199
C	-0.610771	-2.341935	-1.252729
C	-2.005043	-2.145154	-1.173110
H	2.810605	-1.375142	1.910878
H	1.115250	-1.033135	1.575111
H	1.944317	-3.013889	-1.329851
H	2.106949	-3.355381	0.394210
H	4.257337	0.395443	2.382846
H	-0.067038	0.188550	0.202268
H	4.171453	-0.360190	-0.396245
H	3.806568	-1.620472	-1.592645
H	4.273449	-2.076354	0.058537
H	3.277238	4.442265	1.450878
H	4.796459	2.800897	2.472794
H	1.219873	4.965155	0.255135
H	-5.186714	-3.447535	-2.174705
H	-4.984815	-1.991009	-3.151164
H	-6.412353	-2.180789	-2.132488
H	-4.353604	0.347618	-0.262641
H	-4.492658	0.251394	-2.023593
H	-5.921553	0.049421	-1.010642
H	-6.220550	-2.048207	0.397169
H	-4.992182	-3.312590	0.383737
H	-4.656547	-1.763247	1.160965
H	-0.262387	-2.695967	0.787581
H	-1.514227	1.845658	-0.781074
H	-0.890061	4.248501	-0.779835
H	-0.170043	-2.278003	-2.246336
H	1.820149	-0.673945	-0.744009

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	1.513394
N1	C10	1.483245
N1	H48	1.024083
N1	C7	1.514172
C2	H23	1.090235
C2	H24	1.089293
C2	C3	1.493653
C3	C4	1.425660
C3	C8	1.371795
C4	C9	1.416019
C4	C5	1.419898
C5	C11	1.413505
C5	C13	1.412421
C6	C20	1.461336
C6	C15	1.535954
C6	C16	1.533795
C6	C14	1.533982
C7	H25	1.090633
C7	H26	1.090580
C7	C17	1.488656
C8	C12	1.405602
C8	H27	1.083907
C9	C18	1.369123
C9	H28	1.083894
C10	H29	1.086146
C10	H30	1.086854
C10	H31	1.087497
C11	C12	1.365190
C11	H32	1.082748
C12	H33	1.080887
C13	H34	1.082694
C13	C19	1.366528
C14	H36	1.089602
C14	H37	1.090601
C14	H35	1.089548
C15	H40	1.090593
C15	H39	1.090022
C15	H38	1.090389
C16	H42	1.089683
C16	H41	1.090547
C16	H43	1.089925
C17	H44	1.083149
C17	C21	1.340421
C18	C19	1.405817
C18	H45	1.082039
C19	H46	1.081166
C20	C22	1.206426
C21	C22	1.410339
C21	H47	1.088845

Total SCF energy

	Value	Units
Total Energy	-870.41688212	Eh
Nuclear Repulsion	1685.78658916	Eh
Electronic Energy	-2556.20347128	Eh
One Electron Energy	-4503.27815135	Eh
Two Electron Energy	1947.07468007	Eh
Potential Energy	-1736.65861899	Eh
Kinetic Energy	866.24173687	Eh
Virial Ratio	2.00481984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69684	16.32739	2.63055
y	-12.88702	11.62137	-1.26565
z	-4.97266	4.77720	-0.19546
μ [Debye]			7.43660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41688212	Eh
Dispersion correction	-0.02221168	Eh
Final Single Point Energy	-870.43909381	Eh
Nuclear Repulsion	1685.78658916	Eh

Report data

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