terbinafine_CONF273_gas

Title:	terbinafine_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466844
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_CONF273_gas
N	1.735920	-2.737581	1.886062
C	2.574071	-2.561839	0.706561
C	1.983398	-1.527193	-0.210075
C	1.966850	-0.153314	0.163205
C	1.329339	0.790588	-0.682153
C	-3.721827	1.027809	-1.838638
C	0.382176	0.280374	2.885420
C	1.409322	-1.897553	-1.400069
C	2.538211	0.313138	1.368166
C	2.365447	-3.564922	2.903608
C	0.768436	0.365277	-1.904288
C	0.811941	-0.953960	-2.256969
C	1.268360	2.153049	-0.284469
C	-5.141758	0.935033	-1.249606
C	-3.573881	0.064409	-3.023057
C	-3.427197	2.470434	-2.275966
C	-0.599756	0.773685	2.061945
C	2.477595	1.648731	1.717397
C	1.832970	2.579505	0.882144
C	-2.783908	0.656121	-0.793058
C	-1.049362	-0.015051	1.013859
C	-1.995109	0.361079	0.081486
H	2.731879	-3.497136	0.153135
H	3.567746	-2.247990	1.038733
H	0.727536	0.847691	3.738720
H	0.742342	-0.741136	2.785035
H	1.424348	-2.939345	-1.696368
H	3.066416	-0.372075	2.016458
H	1.676180	-3.716680	3.732551
H	3.245689	-3.056140	3.298652
H	2.685461	-4.549297	2.542909
H	0.307437	1.095815	-2.557240
H	0.386820	-1.282366	-3.195768
H	0.777937	2.861839	-0.940556
H	-5.375115	-0.076549	-0.919907
H	-5.859984	1.212294	-2.021702
H	-5.272475	1.612517	-0.406942
H	-2.566798	0.096931	-3.439040
H	-3.790295	-0.962874	-2.732239
H	-4.271374	0.345721	-3.812152
H	-4.135341	2.763469	-3.051259
H	-3.526371	3.169343	-1.446348
H	-2.423009	2.565289	-2.689318
H	-0.991710	1.772687	2.193198
H	2.963853	1.985846	2.623844
H	1.796105	3.623030	1.162538
H	-0.640071	-1.017875	0.918784
H	0.873042	-3.182591	1.596784

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	1.013052
N1	C10	1.454716
N1	C2	1.457602
C2	C3	1.503199
C2	H24	1.093723
C2	H23	1.098164
C3	C4	1.423782
C3	C8	1.372157
C4	C5	1.418450
C4	C9	1.412785
C5	C11	1.410360
C5	C13	1.420623
C6	C14	1.540055
C6	C16	1.535978
C6	C20	1.452956
C6	C15	1.533909
C7	C17	1.373192
C7	H26	1.087786
C7	H25	1.081315
C8	H27	1.083213
C8	C12	1.407661
C9	H28	1.081110
C9	C18	1.381827
C10	H30	1.090754
C10	H31	1.096133
C10	H29	1.088699
C11	C12	1.366259
C11	H32	1.082844
C12	H33	1.081629
C13	C19	1.364417
C13	H34	1.083212
C14	H37	1.089107
C14	H36	1.090346
C14	H35	1.089245
C15	H38	1.090099
C15	H40	1.090094
C15	H39	1.089367
C16	H43	1.090069
C16	H41	1.090145
C16	H42	1.089300
C17	H44	1.081138
C17	C21	1.386627
C18	C19	1.406957
C18	H45	1.082469
C19	H46	1.081168
C20	C22	1.214117
C21	H47	1.087297
C21	C22	1.380301

Total SCF energy

	Value	Units
Total Energy	-870.35423938	Eh
Nuclear Repulsion	1771.45914197	Eh
Electronic Energy	-2641.81338135	Eh
One Electron Energy	-4674.85275936	Eh
Two Electron Energy	2033.03937801	Eh
Potential Energy	-1736.60072487	Eh
Kinetic Energy	866.24648549	Eh
Virial Ratio	2.00474202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57938	10.81109	-0.76829
y	-3.72030	3.80181	0.08151
z	-1.00057	1.92297	0.92239
μ [Debye]			3.05833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35423938	Eh
Dispersion correction	-0.02686432	Eh
Final Single Point Energy	-870.3811037	Eh
Nuclear Repulsion	1771.45914197	Eh

Report data

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