terbinafine_CONF79_gas

Title:	terbinafine_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433521
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_CONF79_gas
N	-2.232505	-1.347077	0.571466
C	-2.288118	-0.424719	-0.547159
C	-2.534119	0.998881	-0.124893
C	-1.537048	1.739329	0.573703
C	-1.803468	3.085646	0.937065
C	4.564215	-1.895695	-1.294009
C	-1.632368	-2.616386	0.200822
C	-3.725313	1.604103	-0.427778
C	-0.274139	1.194172	0.903935
C	-3.510990	-1.493699	1.224789
C	-3.051505	3.662100	0.607452
C	-3.992774	2.937424	-0.062436
C	-0.810317	3.830641	1.612546
C	5.376692	-3.054490	-0.703475
C	4.842715	-0.611658	-0.501833
C	4.945452	-1.691391	-2.764933
C	-0.149105	-2.476009	0.094946
C	0.670776	1.943122	1.548421
C	0.401581	3.275962	1.911170
C	3.135698	-2.203249	-1.204855
C	0.552553	-2.634295	-1.029304
C	1.953678	-2.422285	-1.117946
H	-3.068130	-0.720162	-1.270834
H	-1.338932	-0.482785	-1.086867
H	-1.860469	-3.337828	0.990898
H	-2.050975	-3.035020	-0.730501
H	-4.482494	1.042280	-0.962099
H	-0.051625	0.170094	0.644577
H	-4.293028	-1.916377	0.573023
H	-3.863437	-0.526321	1.580912
H	-3.410871	-2.144304	2.093946
H	-3.245681	4.689722	0.889723
H	-4.946318	3.380529	-0.317405
H	-1.024561	4.856574	1.886826
H	5.123191	-3.220493	0.343482
H	6.443922	-2.832696	-0.763242
H	5.192581	-3.981778	-1.245711
H	4.273113	0.227916	-0.900212
H	4.575034	-0.731620	0.548039
H	5.903184	-0.357932	-0.554579
H	4.747663	-2.588397	-3.351656
H	4.382510	-0.869311	-3.206888
H	6.008606	-1.458544	-2.849652
H	0.363768	-2.187426	1.006576
H	1.632734	1.506684	1.783613
H	1.155912	3.857758	2.424240
H	0.040228	-2.920148	-1.944203

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	1.443209
N1	C2	1.450917
N1	C7	1.452132
C2	C3	1.505145
C2	H23	1.104269
C2	H24	1.093440
C3	C4	1.424939
C3	C8	1.370028
C4	C5	1.419712
C4	C9	1.414634
C5	C11	1.413697
C5	C13	1.413379
C6	C16	1.533199
C6	C20	1.463967
C6	C14	1.533511
C6	C15	1.534228
C7	C17	1.493648
C7	H26	1.103562
C7	H25	1.093951
C8	C12	1.408103
C8	H27	1.083728
C9	C18	1.367170
C9	H28	1.079590
C10	H31	1.090296
C10	H30	1.089432
C10	H29	1.102288
C11	H32	1.083230
C11	C12	1.363779
C12	H33	1.081941
C13	H34	1.083360
C13	C19	1.365848
C14	H35	1.089926
C14	H36	1.091671
C14	H37	1.089853
C15	H39	1.090080
C15	H40	1.091675
C15	H38	1.089971
C16	H43	1.091646
C16	H42	1.089974
C16	H41	1.089947
C17	H44	1.085075
C17	C21	1.334660
C18	H45	1.082200
C18	C19	1.407308
C19	H46	1.082009
C20	C22	1.205281
C21	C22	1.419844
C21	H47	1.086844

Total SCF energy

	Value	Units
Total Energy	-870.02413829	Eh
Nuclear Repulsion	1654.45312437	Eh
Electronic Energy	-2524.47726266	Eh
One Electron Energy	-4460.72001061	Eh
Two Electron Energy	1936.24274795	Eh
Potential Energy	-1735.92195842	Eh
Kinetic Energy	865.89782013	Eh
Virial Ratio	2.00476536
Dispersion correction	-0.020624754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.29745	-15.27371	0.02374
y	-12.78317	12.61950	-0.16367
z	-4.26923	4.20675	-0.06248
μ [Debye]			0.44937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02413829	Eh
Final Single Point Energy	-870.04476304
Nuclear Repulsion	1654.45312437	Eh
Dispersion correction	-0.020624754	Eh

Report data

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