terbinafine_CONF77_gas

Title:	terbinafine_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466868
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_CONF77_gas
N	2.062772	-1.133254	-0.512114
C	3.279886	-0.411509	0.018578
C	2.899528	0.728010	0.906830
C	2.248636	1.873828	0.365887
C	1.822112	2.891341	1.259521
C	-4.912015	-2.310392	-1.147049
C	1.247816	-1.790254	0.581380
C	3.154635	0.651384	2.252478
C	2.004064	2.054587	-1.016895
C	2.423839	-2.085193	-1.589379
C	2.100394	2.767461	2.639756
C	2.767153	1.680828	3.127608
C	1.139084	4.018366	0.751719
C	-4.824090	-3.419453	-2.202823
C	-5.509131	-1.040626	-1.767575
C	-5.778879	-2.775263	0.031549
C	-0.082884	-2.222988	0.074486
C	1.342896	3.160503	-1.479294
C	0.892427	4.147896	-0.585803
C	-3.568770	-2.011811	-0.652797
C	-1.169339	-1.453233	0.227472
C	-2.457331	-1.778179	-0.246083
H	3.852392	-0.087668	-0.852539
H	3.878457	-1.152528	0.548746
H	1.850040	-2.619316	0.956939
H	1.148618	-1.050837	1.374970
H	3.663755	-0.216489	2.655290
H	2.387690	1.350148	-1.747755
H	3.068083	-2.859190	-1.178871
H	2.951378	-1.556465	-2.379192
H	1.523953	-2.535731	-1.997725
H	1.782411	3.556545	3.309390
H	2.990913	1.600107	4.181954
H	0.816834	4.787530	1.442107
H	-5.821421	-3.655624	-2.575628
H	-4.396562	-4.331358	-1.786441
H	-4.213244	-3.112213	-3.051668
H	-4.908002	-0.685522	-2.604539
H	-6.512245	-1.251179	-2.140420
H	-5.583531	-0.236607	-1.035817
H	-5.373301	-3.674494	0.494568
H	-5.858126	-2.004176	0.797332
H	-6.784723	-3.003404	-0.323373
H	-0.167677	-3.186129	-0.413832
H	1.178457	3.284587	-2.541099
H	0.369501	5.015609	-0.963126
H	-1.078181	-0.506727	0.757829
H	1.448574	-0.421779	-0.918723

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	1.511263
N1	C7	1.513781
N1	C10	1.482247
N1	H48	1.024093
C2	H23	1.091550
C2	H24	1.090172
C2	C3	1.494044
C3	C4	1.424492
C3	C8	1.371758
C4	C5	1.419802
C4	C9	1.415830
C5	C11	1.413448
C5	C13	1.412294
C6	C14	1.533755
C6	C20	1.462102
C6	C16	1.535139
C6	C15	1.534244
C7	H25	1.091358
C7	C17	1.488275
C7	H26	1.089203
C8	C12	1.405614
C8	H27	1.083819
C9	C18	1.368943
C9	H28	1.085154
C10	H30	1.087040
C10	H29	1.087492
C10	H31	1.086060
C11	C12	1.365042
C11	H32	1.082671
C12	H33	1.080847
C13	C19	1.366229
C13	H34	1.082633
C14	H36	1.089828
C14	H35	1.090610
C14	H37	1.089985
C15	H38	1.089937
C15	H40	1.089703
C15	H39	1.090680
C16	H41	1.089723
C16	H42	1.089623
C16	H43	1.090752
C17	H44	1.083183
C17	C21	1.340266
C18	H45	1.081604
C18	C19	1.405771
C19	H46	1.081087
C20	C22	1.206357
C21	C22	1.410237
C21	H47	1.088789

Total SCF energy

	Value	Units
Total Energy	-870.41714112	Eh
Nuclear Repulsion	1656.30948317	Eh
Electronic Energy	-2526.72662429	Eh
One Electron Energy	-4444.44318894	Eh
Two Electron Energy	1917.71656464	Eh
Potential Energy	-1736.65863462	Eh
Kinetic Energy	866.24149350	Eh
Virial Ratio	2.00482042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.60781	18.85717	2.24936
y	-17.20843	16.15778	-1.05065
z	-9.49078	8.94763	-0.54316
μ [Debye]			6.45962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41714112	Eh
Dispersion correction	-0.0209553	Eh
Final Single Point Energy	-870.43809642	Eh
Nuclear Repulsion	1656.30948317	Eh

Report data

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