terbinafine_CONF180_gas

Title:	terbinafine_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433562
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_CONF180_gas
N	-1.548157	-1.120900	0.549575
C	-1.415456	0.205113	-0.010699
C	-2.420397	1.191972	0.539246
C	-2.231317	2.591458	0.347275
C	-3.200911	3.498333	0.853020
C	5.178377	-3.152384	-1.212307
C	-1.130010	-2.183939	-0.346937
C	-3.544330	0.752369	1.186481
C	-1.119533	3.129661	-0.344577
C	-0.960028	-1.225256	1.866592
C	-4.335559	2.997486	1.529367
C	-4.503489	1.653419	1.686762
C	-3.019356	4.886618	0.664240
C	5.526970	-4.420806	-2.000685
C	5.980378	-3.120831	0.094877
C	5.509360	-1.913218	-2.052877
C	0.328506	-2.185503	-0.702817
C	-0.972715	4.478607	-0.515695
C	-1.931473	5.371543	-0.004268
C	3.747834	-3.152686	-0.899093
C	1.186037	-3.135906	-0.324065
C	2.570347	-3.136595	-0.641261
H	-1.563847	0.141250	-1.094579
H	-0.396999	0.598750	0.130620
H	-1.394897	-3.140102	0.113962
H	-1.728575	-2.104675	-1.260189
H	-3.689778	-0.312590	1.310802
H	-0.367371	2.470093	-0.754999
H	-1.166439	-2.210375	2.287028
H	-1.406163	-0.485810	2.530847
H	0.128480	-1.076097	1.877993
H	-5.069615	3.695299	1.913528
H	-5.376676	1.269263	2.197769
H	-3.765308	5.566291	1.058159
H	6.591216	-4.430231	-2.243855
H	4.965546	-4.472130	-2.933425
H	5.304010	-5.317829	-1.423280
H	5.761688	-3.991772	0.712500
H	7.050694	-3.117583	-0.120294
H	5.749260	-2.228903	0.677328
H	5.267716	-0.996619	-1.514676
H	6.574045	-1.894352	-2.293217
H	4.950771	-1.911530	-2.988870
H	0.701526	-1.350543	-1.287928
H	-0.112774	4.862258	-1.048749
H	-1.805865	6.437002	-0.143957
H	0.822519	-3.975395	0.263035

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	C10	1.446140
N1	C2	1.445623
N1	C7	1.452113
C2	C3	1.512031
C2	H23	1.095853
C2	H24	1.100989
C3	C8	1.369449
C3	C4	1.425190
C4	C9	1.415763
C4	C5	1.420673
C5	C13	1.412776
C5	C11	1.412699
C6	C20	1.464430
C6	C14	1.533607
C6	C15	1.533927
C6	C16	1.533506
C7	H25	1.094002
C7	H26	1.094802
C7	C17	1.501307
C8	H27	1.082011
C8	C12	1.407891
C9	C18	1.367659
C9	H28	1.081307
C10	H31	1.098739
C10	H30	1.089519
C10	H29	1.090794
C11	H32	1.083218
C11	C12	1.363631
C12	H33	1.082201
C13	H34	1.083315
C13	C19	1.365849
C14	H37	1.089843
C14	H35	1.091714
C14	H36	1.089878
C15	H39	1.091735
C15	H38	1.089872
C15	H40	1.090046
C16	H41	1.090049
C16	H42	1.091638
C16	H43	1.090003
C17	H44	1.085660
C17	C21	1.334945
C18	C19	1.406453
C18	H45	1.082050
C19	H46	1.081893
C20	C22	1.205492
C21	C22	1.420186
C21	H47	1.087002

Total SCF energy

	Value	Units
Total Energy	-870.02215031	Eh
Nuclear Repulsion	1583.65358953	Eh
Electronic Energy	-2453.67573984	Eh
One Electron Energy	-4318.98824919	Eh
Two Electron Energy	1865.31250936	Eh
Potential Energy	-1735.91261649	Eh
Kinetic Energy	865.89046617	Eh
Virial Ratio	2.00477160
Dispersion correction	-0.018992055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.77150	-24.33913	0.43238
y	-17.17439	17.07261	-0.10178
z	-3.79640	3.69374	-0.10267
μ [Debye]			1.15882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02215031	Eh
Final Single Point Energy	-870.04114237
Nuclear Repulsion	1583.65358953	Eh
Dispersion correction	-0.018992055	Eh

Report data

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