terbinafine_CONF68_gas

Title:	terbinafine_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465833
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_CONF68_gas
N	2.260882	-1.124350	-0.631631
C	3.404497	-0.335449	-0.036223
C	2.903704	0.690201	0.929026
C	2.096354	1.771216	0.472311
C	1.521538	2.638765	1.437910
C	-4.741693	-1.969302	-1.231475
C	1.476502	-1.910637	0.398649
C	3.173434	0.549609	2.266572
C	1.829119	2.024701	-0.895175
C	2.707301	-1.975397	-1.759336
C	1.819545	2.451063	2.806862
C	2.646266	1.444383	3.214328
C	0.669882	3.682137	1.012567
C	-5.167283	-3.435411	-1.079446
C	-4.787418	-1.559857	-2.710399
C	-5.667160	-1.064421	-0.409139
C	0.126855	-2.261683	-0.123761
C	1.002136	3.046806	-1.276755
C	0.402749	3.876701	-0.313227
C	-3.370492	-1.817838	-0.747298
C	-0.929005	-1.474075	0.125995
C	-2.236963	-1.691587	-0.354241
H	3.947041	0.102855	-0.876180
H	4.068182	-1.052762	0.446879
H	2.080676	-2.782423	0.653762
H	1.401403	-1.274009	1.278466
H	3.797746	-0.268402	2.606768
H	2.324954	1.454466	-1.674247
H	3.429599	-2.701716	-1.394367
H	3.171412	-1.355640	-2.522705
H	1.852474	-2.491862	-2.186996
H	1.386514	3.127387	3.533066
H	2.884018	1.316931	4.260968
H	0.233868	4.335693	1.757490
H	-6.190351	-3.559812	-1.436554
H	-5.134203	-3.753179	-0.037658
H	-4.525508	-4.099034	-1.658494
H	-4.137423	-2.188771	-3.318454
H	-5.805465	-1.663435	-3.087840
H	-4.483189	-0.522050	-2.845494
H	-5.647573	-1.330207	0.647483
H	-5.383276	-0.016225	-0.501193
H	-6.693828	-1.167289	-0.762751
H	0.006126	-3.166002	-0.707751
H	0.821590	3.229956	-2.327368
H	-0.250730	4.678833	-0.626751
H	-0.790674	-0.587380	0.743300
H	1.597092	-0.439768	-1.005740

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	1.511533
N1	C7	1.514918
N1	C10	1.481651
N1	H48	1.024318
C2	H24	1.090139
C2	C3	1.494810
C2	H23	1.091784
C3	C4	1.424428
C3	C8	1.371696
C4	C5	1.419661
C4	C9	1.416223
C5	C11	1.413531
C5	C13	1.412395
C6	C14	1.534182
C6	C15	1.535237
C6	C20	1.462040
C6	C16	1.533472
C7	H25	1.090926
C7	H26	1.088583
C7	C17	1.489192
C8	H27	1.083808
C8	C12	1.405976
C9	C18	1.369015
C9	H28	1.085345
C10	H30	1.087304
C10	H29	1.087408
C10	H31	1.086443
C11	C12	1.364881
C11	H32	1.082729
C12	H33	1.080845
C13	H34	1.082661
C13	C19	1.366362
C14	H36	1.089676
C14	H35	1.090720
C14	H37	1.089756
C15	H39	1.090692
C15	H38	1.089843
C15	H40	1.089885
C16	H41	1.089714
C16	H42	1.089853
C16	H43	1.090720
C17	C21	1.340725
C17	H44	1.083242
C18	H45	1.081632
C18	C19	1.405837
C19	H46	1.081086
C20	C22	1.206367
C21	H47	1.089233
C21	C22	1.410210

Total SCF energy

	Value	Units
Total Energy	-870.41653718	Eh
Nuclear Repulsion	1674.56608377	Eh
Electronic Energy	-2544.98262095	Eh
One Electron Energy	-4480.89690990	Eh
Two Electron Energy	1935.91428895	Eh
Potential Energy	-1736.65602261	Eh
Kinetic Energy	866.23948543	Eh
Virial Ratio	2.00482205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20618	17.63756	2.43138
y	-15.19150	14.15485	-1.03665
z	-10.42773	9.77050	-0.65723
μ [Debye]			6.92293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41653718	Eh
Dispersion correction	-0.02147038	Eh
Final Single Point Energy	-870.43800756	Eh
Nuclear Repulsion	1674.56608377	Eh

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