terbinafine_CONF117_gas

Title:	terbinafine_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466833
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_CONF117_gas
N	0.913988	-0.490236	0.136694
C	2.409568	-0.282401	0.226094
C	2.750385	0.938574	1.022463
C	3.054294	2.189213	0.411376
C	3.313283	3.303117	1.256582
C	-5.645862	-3.345866	-0.941221
C	0.571269	-1.862837	-0.404199
C	2.747842	0.824367	2.392383
C	3.120881	2.388944	-0.987878
C	0.225761	0.589420	-0.616240
C	3.276385	3.141626	2.658805
C	3.005936	1.927002	3.221145
C	3.610309	4.559684	0.682175
C	-5.734837	-4.845672	-0.624454
C	-6.356318	-3.048136	-2.267142
C	-6.284757	-2.533183	0.192801
C	-0.866536	-2.189405	-0.228661
C	3.414128	3.616724	-1.513573
C	3.656834	4.718205	-0.672783
C	-4.236259	-2.974390	-1.054067
C	-1.709210	-2.326421	-1.260317
C	-3.070144	-2.676084	-1.135265
H	2.787281	-0.269382	-0.794880
H	2.807038	-1.175964	0.708081
H	0.873249	-1.870265	-1.452362
H	1.208077	-2.566453	0.135418
H	2.561085	-0.140203	2.853943
H	2.960166	1.565363	-1.671197
H	0.579777	0.581116	-1.644245
H	0.448649	1.549163	-0.160751
H	-0.844671	0.408083	-0.599336
H	3.478636	3.999042	3.288333
H	2.998409	1.805893	4.295146
H	3.806557	5.398769	1.337560
H	-6.781761	-5.139291	-0.537314
H	-5.238390	-5.085235	0.315551
H	-5.281513	-5.446688	-1.412269
H	-6.303427	-1.989134	-2.519388
H	-5.920064	-3.615403	-3.088934
H	-7.408980	-3.323026	-2.190367
H	-6.231527	-1.462649	-0.005033
H	-7.336740	-2.803651	0.291532
H	-5.796190	-2.729107	1.147165
H	-1.219723	-2.371673	0.780840
H	3.468452	3.741906	-2.586573
H	3.888637	5.682661	-1.102950
H	-1.339555	-2.176622	-2.272593
H	0.565386	-0.447698	1.096981

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	1.512596
N1	C7	1.514614
N1	H48	1.022489
N1	C10	1.485336
C2	C3	1.497044
C2	H24	1.090298
C2	H23	1.088680
C3	C8	1.374675
C3	C4	1.424741
C4	C5	1.422052
C4	C9	1.415005
C5	C11	1.411974
C5	C13	1.413198
C6	C16	1.534486
C6	C14	1.535473
C6	C15	1.533446
C6	C20	1.462091
C7	C17	1.484838
C7	H26	1.091690
C7	H25	1.090822
C8	C12	1.403304
C8	H27	1.085500
C9	C18	1.367404
C9	H28	1.082146
C10	H29	1.087286
C10	H31	1.085815
C10	H30	1.085475
C11	C12	1.365533
C11	H32	1.082762
C12	H33	1.080834
C13	H34	1.082639
C13	C19	1.364993
C14	H36	1.089706
C14	H35	1.090805
C14	H37	1.089668
C15	H40	1.090668
C15	H39	1.089702
C15	H38	1.089913
C16	H41	1.089961
C16	H43	1.089906
C16	H42	1.090674
C17	H44	1.084922
C17	C21	1.339099
C18	H45	1.081643
C18	C19	1.406803
C19	H46	1.081181
C20	C22	1.206401
C21	H47	1.088020
C21	C22	1.410689

Total SCF energy

	Value	Units
Total Energy	-870.41503053	Eh
Nuclear Repulsion	1597.13676081	Eh
Electronic Energy	-2467.55179134	Eh
One Electron Energy	-4326.31448852	Eh
Two Electron Energy	1858.76269718	Eh
Potential Energy	-1736.65515117	Eh
Kinetic Energy	866.24012065	Eh
Virial Ratio	2.00481958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.61032	26.56789	0.95757
y	-16.81799	16.57108	-0.24691
z	-5.46086	5.56578	0.10493
μ [Debye]			2.52766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41503053	Eh
Dispersion correction	-0.02027799	Eh
Final Single Point Energy	-870.43530852	Eh
Nuclear Repulsion	1597.13676081	Eh

Report data

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