terbinafine_CONF85_gas

Title:	terbinafine_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433519
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_CONF85_gas
N	-1.681019	-1.123882	0.349373
C	-2.942023	-0.465219	0.074896
C	-3.030070	0.902822	0.697760
C	-2.146505	1.947837	0.300045
C	-2.278759	3.227859	0.900190
C	4.952334	-2.510200	-1.116867
C	-1.456983	-2.297544	-0.460712
C	-3.980555	1.156122	1.650895
C	-1.144108	1.770436	-0.683348
C	-1.486597	-1.383808	1.758138
C	-3.275325	3.438161	1.880763
C	-4.109655	2.424448	2.248700
C	-1.413496	4.272670	0.504287
C	5.753706	-1.241035	-0.802308
C	5.169903	-2.907202	-2.582112
C	5.407907	-3.651901	-0.199105
C	-0.007051	-2.601163	-0.687317
C	-0.325182	2.802662	-1.049213
C	-0.457021	4.068610	-0.449112
C	3.529810	-2.247967	-0.889310
C	0.990002	-1.744663	-0.456818
C	2.358445	-2.035749	-0.698734
H	-3.805596	-1.062311	0.415480
H	-3.046438	-0.372091	-1.010962
H	-1.952849	-3.194089	-0.048594
H	-1.921564	-2.143120	-1.441737
H	-4.649964	0.360030	1.954685
H	-1.009481	0.799940	-1.137565
H	-1.510339	-0.453037	2.323334
H	-0.513665	-1.844933	1.922179
H	-2.254077	-2.054404	2.176928
H	-3.366998	4.417836	2.333828
H	-4.871194	2.587039	2.999762
H	-1.521928	5.244166	0.971086
H	6.818711	-1.416896	-0.965496
H	5.615460	-0.934703	0.234552
H	5.445314	-0.413095	-1.440662
H	4.851121	-2.112763	-3.256829
H	6.227792	-3.104509	-2.766176
H	4.608644	-3.807047	-2.833847
H	4.849443	-4.565708	-0.402119
H	6.468342	-3.860588	-0.353738
H	5.261719	-3.395290	0.849993
H	0.216007	-3.582801	-1.091527
H	0.434753	2.642990	-1.802826
H	0.200525	4.875681	-0.743900
H	0.759368	-0.763502	-0.052541

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	1.445676
N1	C7	1.443576
N1	C2	1.448898
C2	H24	1.094835
C2	H23	1.103755
C2	C3	1.505738
C3	C4	1.425104
C3	C8	1.369689
C4	C9	1.415391
C4	C5	1.419902
C5	C13	1.413170
C5	C11	1.413823
C6	C20	1.464282
C6	C15	1.533587
C6	C16	1.534052
C6	C14	1.533598
C7	H25	1.104318
C7	H26	1.096400
C7	C17	1.498612
C8	C12	1.408080
C8	H27	1.083586
C9	H28	1.079954
C9	C18	1.367475
C10	H30	1.089102
C10	H31	1.101866
C10	H29	1.089195
C11	H32	1.083252
C11	C12	1.363488
C12	H33	1.081883
C13	H34	1.083265
C13	C19	1.365816
C14	H37	1.089994
C14	H35	1.091693
C14	H36	1.089968
C15	H38	1.089953
C15	H39	1.091759
C15	H40	1.090001
C16	H43	1.089875
C16	H42	1.091780
C16	H41	1.090018
C17	H44	1.084783
C17	C21	1.334480
C18	H45	1.082095
C18	C19	1.407170
C19	H46	1.081957
C20	C22	1.205592
C21	C22	1.419821
C21	H47	1.085960

Total SCF energy

	Value	Units
Total Energy	-870.02416745	Eh
Nuclear Repulsion	1633.15829158	Eh
Electronic Energy	-2503.18245904	Eh
One Electron Energy	-4418.18177567	Eh
Two Electron Energy	1914.99931664	Eh
Potential Energy	-1735.91710057	Eh
Kinetic Energy	865.89293312	Eh
Virial Ratio	2.00477107
Dispersion correction	-0.020412743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06418	-20.20593	-0.14174
y	-17.12513	16.89607	-0.22906
z	-3.04865	3.08648	0.03783
μ [Debye]			0.69140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02416745	Eh
Final Single Point Energy	-870.0445802
Nuclear Repulsion	1633.15829158	Eh
Dispersion correction	-0.020412743	Eh

Report data

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