terbinafine_CONF62_gas

Title:	terbinafine_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433528
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_CONF62_gas
N	-1.245485	-0.618322	0.342475
C	-2.669596	-0.356793	0.272101
C	-3.061066	0.983858	0.835046
C	-2.588009	2.196915	0.255305
C	-3.025039	3.436016	0.794721
C	5.391872	-3.079263	-1.069314
C	-0.877415	-1.813795	-0.388868
C	-3.915290	1.043451	1.904315
C	-1.707967	2.222658	-0.852639
C	-0.751353	-0.633310	1.700913
C	-3.905426	3.443468	1.900550
C	-4.342221	2.271709	2.444350
C	-2.578385	4.643235	0.211528
C	6.125401	-2.761432	0.240308
C	5.765987	-2.043651	-2.136925
C	5.780227	-4.482033	-1.550880
C	0.592705	-1.867624	-0.646457
C	-1.300070	3.407642	-1.400093
C	-1.738614	4.633207	-0.865390
C	3.948463	-3.027465	-0.828825
C	1.369091	-2.912263	-0.352548
C	2.763101	-2.967762	-0.618242
H	-3.256988	-1.136052	0.788243
H	-2.967090	-0.402278	-0.781145
H	-1.209851	-2.740506	0.111722
H	-1.394704	-1.784912	-1.354747
H	-4.274564	0.121339	2.345600
H	-1.333621	1.291480	-1.251368
H	-1.213576	-1.422145	2.316917
H	-0.942216	0.324135	2.183550
H	0.325699	-0.796748	1.704962
H	-4.229660	4.394026	2.306547
H	-5.016625	2.277940	3.290374
H	-2.917401	5.582283	0.632196
H	7.205604	-2.795139	0.085595
H	5.871725	-3.481454	1.018236
H	5.865058	-1.767793	0.605011
H	6.841391	-2.065934	-2.323515
H	5.254832	-2.246204	-3.078113
H	5.498560	-1.035802	-1.819481
H	6.857001	-4.535360	-1.722977
H	5.517608	-5.239443	-0.812422
H	5.275801	-4.732780	-2.483949
H	1.027395	-0.988902	-1.111231
H	-0.629296	3.404503	-2.249316
H	-1.405877	5.563776	-1.305859
H	0.931554	-3.784136	0.126011

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	C2	1.449635
N1	C10	1.445595
N1	C7	1.448963
C2	H24	1.095399
C2	H23	1.103937
C2	C3	1.505822
C3	C4	1.425268
C3	C8	1.369885
C4	C9	1.415160
C4	C5	1.420330
C5	C11	1.413504
C5	C13	1.413150
C6	C14	1.534337
C6	C16	1.533130
C6	C20	1.464223
C6	C15	1.533704
C7	C17	1.493487
C7	H26	1.096059
C7	H25	1.104490
C8	H27	1.083559
C8	C12	1.408022
C9	C18	1.367579
C9	H28	1.079913
C10	H30	1.089068
C10	H31	1.089389
C10	H29	1.102439
C11	H32	1.083292
C11	C12	1.363645
C12	H33	1.081950
C13	H34	1.083376
C13	C19	1.365675
C14	H37	1.090002
C14	H35	1.091747
C14	H36	1.089934
C15	H40	1.089976
C15	H38	1.091699
C15	H39	1.090019
C16	H42	1.089935
C16	H41	1.091743
C16	H43	1.089925
C17	H44	1.084953
C17	C21	1.334327
C18	C19	1.407209
C18	H45	1.082186
C19	H46	1.081982
C20	C22	1.205401
C21	C22	1.420189
C21	H47	1.086563

Total SCF energy

	Value	Units
Total Energy	-870.02517654	Eh
Nuclear Repulsion	1591.54671482	Eh
Electronic Energy	-2461.57189136	Eh
One Electron Energy	-4334.83545021	Eh
Two Electron Energy	1873.26355884	Eh
Potential Energy	-1735.91680393	Eh
Kinetic Energy	865.89162739	Eh
Virial Ratio	2.00477375
Dispersion correction	-0.019416416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10639	-24.01184	0.09455
y	-16.98884	16.82912	-0.15971
z	-2.62006	2.68193	0.06187
μ [Debye]			0.49729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02517654	Eh
Final Single Point Energy	-870.04459296
Nuclear Repulsion	1591.54671482	Eh
Dispersion correction	-0.019416416	Eh

Report data

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