terbinafine_CONF311_gas

Title:	terbinafine_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465819
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_CONF311_gas
N	1.737356	-2.844818	1.694837
C	2.616646	-2.576787	0.563549
C	2.036513	-1.492494	-0.301257
C	1.989664	-0.145985	0.158297
C	1.349883	0.839783	-0.635796
C	-3.830429	1.077011	-1.752691
C	0.360685	0.092733	2.859486
C	1.492862	-1.794339	-1.524377
C	2.532720	0.252333	1.400598
C	2.336627	-3.737449	2.674743
C	0.816632	0.484579	-1.892438
C	0.892440	-0.807588	-2.329155
C	1.260697	2.173706	-0.154251
C	-4.754508	2.155847	-1.174025
C	-4.639674	-0.155118	-2.183680
C	-3.047961	1.637029	-2.956030
C	-0.621149	0.639058	2.068886
C	2.447313	1.562951	1.831040
C	1.801242	2.534850	1.045538
C	-2.851944	0.680422	-0.754131
C	-1.057297	-0.071594	0.961625
C	-2.020241	0.353480	0.067728
H	2.810810	-3.469568	-0.045702
H	3.591464	-2.271578	0.954125
H	0.687212	0.592514	3.761136
H	0.725659	-0.917827	2.688267
H	1.532640	-2.814247	-1.887055
H	3.062375	-0.463882	2.013426
H	1.612481	-3.964697	3.455212
H	3.186673	-3.246083	3.149863
H	2.693259	-4.685296	2.255480
H	0.350952	1.247012	-2.504115
H	0.490700	-1.081347	-3.295399
H	0.769916	2.914818	-0.773285
H	-5.312024	1.783406	-0.315341
H	-5.474493	2.462043	-1.933107
H	-4.195752	3.038036	-0.863488
H	-3.998375	-0.930273	-2.601762
H	-5.193608	-0.581778	-1.348292
H	-5.359672	0.136850	-2.948479
H	-3.757886	1.934540	-3.728208
H	-2.462496	2.514524	-2.682600
H	-2.380223	0.888948	-3.382569
H	-1.026565	1.619710	2.275912
H	2.914659	1.849287	2.764522
H	1.745134	3.558409	1.389191
H	-0.624266	-1.053075	0.783454
H	0.891109	-3.275215	1.341348

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	H48	1.013079
N1	C10	1.454693
N1	C2	1.457671
C2	C3	1.503375
C2	H24	1.093605
C2	H23	1.098155
C3	C4	1.423542
C3	C8	1.372111
C4	C5	1.418324
C4	C9	1.413110
C5	C13	1.420982
C5	C11	1.410559
C6	C20	1.453216
C6	C14	1.533839
C6	C16	1.540747
C6	C15	1.535829
C7	H25	1.081376
C7	H26	1.088004
C7	C17	1.373869
C8	H27	1.083204
C8	C12	1.407783
C9	H28	1.081229
C9	C18	1.382134
C10	H30	1.090760
C10	H31	1.096076
C10	H29	1.088651
C11	C12	1.366076
C11	H32	1.082733
C12	H33	1.081650
C13	H34	1.083197
C13	C19	1.364591
C14	H36	1.090110
C14	H37	1.089449
C14	H35	1.089438
C15	H38	1.089460
C15	H40	1.090211
C15	H39	1.089383
C16	H42	1.089739
C16	H41	1.090305
C16	H43	1.089695
C17	C21	1.386102
C17	H44	1.081157
C18	C19	1.406772
C18	H45	1.082492
C19	H46	1.081165
C20	C22	1.214114
C21	H47	1.087458
C21	C22	1.380942

Total SCF energy

	Value	Units
Total Energy	-870.35446128	Eh
Nuclear Repulsion	1766.85879421	Eh
Electronic Energy	-2637.21325550	Eh
One Electron Energy	-4665.67343272	Eh
Two Electron Energy	2028.46017722	Eh
Potential Energy	-1736.59633798	Eh
Kinetic Energy	866.24187669	Eh
Virial Ratio	2.00474762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99374	11.25409	-0.73965
y	-4.00106	4.01952	0.01845
z	-1.20259	2.08034	0.87775
μ [Debye]			2.91794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35446128	Eh
Dispersion correction	-0.02662856	Eh
Final Single Point Energy	-870.38108985	Eh
Nuclear Repulsion	1766.85879421	Eh

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