terbinafine_CONF76_gas

Title:	terbinafine_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433523
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_CONF76_gas
N	-2.218619	-1.344671	0.592465
C	-2.288130	-0.432687	-0.533882
C	-2.543446	0.992239	-0.121973
C	-1.548025	1.747141	0.563293
C	-1.823988	3.093884	0.917812
C	4.578106	-1.913021	-1.295175
C	-1.612191	-2.612856	0.228839
C	-3.742365	1.584143	-0.420552
C	-0.277894	1.216014	0.888586
C	-3.491894	-1.495074	1.255045
C	-3.079733	3.656288	0.593324
C	-4.019381	2.917771	-0.063590
C	-0.832610	3.853322	1.579617
C	5.374701	-3.054611	-0.651376
C	4.857535	-0.601952	-0.549148
C	4.977936	-1.767889	-2.768088
C	-0.130744	-2.464680	0.109877
C	0.664979	1.978753	1.519745
C	0.386471	3.312079	1.873527
C	3.147007	-2.208784	-1.207657
C	0.564199	-2.635702	-1.016708
C	1.964674	-2.423793	-1.115225
H	-3.069964	-0.740513	-1.250402
H	-1.341670	-0.487915	-1.078665
H	-1.828702	-3.328365	1.027583
H	-2.035421	-3.043452	-0.694935
H	-4.498323	1.011281	-0.944804
H	-0.047909	0.191853	0.636004
H	-3.381436	-2.136776	2.129560
H	-4.274568	-1.929857	0.612072
H	-3.849766	-0.527238	1.604367
H	-3.281215	4.684237	0.869205
H	-4.978993	3.349982	-0.314465
H	-1.054074	4.879509	1.847105
H	5.106869	-3.179484	0.397762
H	6.444349	-2.843214	-0.705680
H	5.189935	-4.000247	-1.160708
H	4.299372	0.226206	-0.985690
H	4.576738	-0.679984	0.501246
H	5.920565	-0.358474	-0.599029
H	4.782759	-2.686107	-3.321979
H	4.425267	-0.960718	-3.248805
H	6.043367	-1.544059	-2.848317
H	0.387230	-2.162470	1.014211
H	1.632581	1.552952	1.751235
H	1.139349	3.904892	2.376008
H	0.047060	-2.934867	-1.924587

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	1.443213
N1	C2	1.450932
N1	C7	1.451989
C2	C3	1.505081
C2	H23	1.104274
C2	H24	1.093446
C3	C4	1.424896
C3	C8	1.370002
C4	C5	1.419703
C4	C9	1.414618
C5	C11	1.413678
C5	C13	1.413351
C6	C16	1.533101
C6	C20	1.463960
C6	C14	1.533711
C6	C15	1.534125
C7	C17	1.493584
C7	H26	1.103583
C7	H25	1.093994
C8	C12	1.408092
C8	H27	1.083736
C9	C18	1.367166
C9	H28	1.079628
C10	H29	1.090302
C10	H31	1.089406
C10	H30	1.102284
C11	H32	1.083229
C11	C12	1.363775
C12	H33	1.081943
C13	H34	1.083354
C13	C19	1.365828
C14	H35	1.089962
C14	H36	1.091689
C14	H37	1.089855
C15	H39	1.090075
C15	H40	1.091697
C15	H38	1.089936
C16	H43	1.091641
C16	H42	1.089980
C16	H41	1.089960
C17	H44	1.085103
C17	C21	1.334687
C18	H45	1.082196
C18	C19	1.407298
C19	H46	1.082007
C20	C22	1.205273
C21	C22	1.419838
C21	H47	1.086820

Total SCF energy

	Value	Units
Total Energy	-870.02420865	Eh
Nuclear Repulsion	1653.41387884	Eh
Electronic Energy	-2523.43808749	Eh
One Electron Energy	-4458.64060857	Eh
Two Electron Energy	1935.20252109	Eh
Potential Energy	-1735.92263863	Eh
Kinetic Energy	865.89842998	Eh
Virial Ratio	2.00476474
Dispersion correction	-0.020594621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41686	-15.39036	0.02650
y	-12.91908	12.74825	-0.17083
z	-4.15341	4.09844	-0.05498
μ [Debye]			0.46110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02420865	Eh
Final Single Point Energy	-870.04480327
Nuclear Repulsion	1653.41387884	Eh
Dispersion correction	-0.020594621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License