terbinafine_CONF73_gas

Title:	terbinafine_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465836
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_CONF73_gas
N	2.135028	-1.024881	-0.647110
C	3.318680	-0.304219	-0.043240
C	2.883687	0.725882	0.947662
C	2.173384	1.882491	0.515586
C	1.692240	2.785718	1.499533
C	-4.833025	-2.284128	-1.286198
C	1.351560	-1.821347	0.374430
C	3.141701	0.534091	2.281324
C	1.919980	2.181191	-0.845138
C	2.535441	-1.849575	-1.811875
C	1.975509	2.544806	2.863323
C	2.699710	1.453619	3.248367
C	0.949872	3.918199	1.097999
C	-5.798726	-1.240167	-0.712198
C	-5.250343	-3.690227	-0.834614
C	-4.827388	-2.207667	-2.819466
C	0.023900	-2.227531	-0.161956
C	1.199730	3.288890	-1.203301
C	0.697082	4.161682	-0.222524
C	-3.482640	-2.013404	-0.795957
C	-1.074682	-1.502443	0.090007
C	-2.365208	-1.799900	-0.394561
H	3.877469	0.126100	-0.876341
H	3.948873	-1.065494	0.417056
H	1.978301	-2.671407	0.649330
H	1.245078	-1.176946	1.245658
H	3.695168	-0.340694	2.602517
H	2.342606	1.572425	-1.637826
H	1.656792	-2.309849	-2.254314
H	3.227426	-2.620598	-1.481132
H	3.022918	-1.220196	-2.552360
H	1.614346	3.247259	3.603863
H	2.925988	1.283991	4.291662
H	0.586774	4.599568	1.856975
H	-6.809712	-1.436402	-1.071321
H	-5.523104	-0.231214	-1.018505
H	-5.816946	-1.271930	0.376959
H	-5.256787	-3.773888	0.251880
H	-6.256776	-3.906941	-1.194761
H	-4.579155	-4.451958	-1.230770
H	-4.528019	-1.219435	-3.168419
H	-4.149938	-2.943267	-3.252618
H	-5.829703	-2.408818	-3.199614
H	-0.048462	-3.133183	-0.751549
H	1.029290	3.504645	-2.249436
H	0.128704	5.032386	-0.518489
H	-0.991020	-0.617088	0.718126
H	1.489416	-0.304920	-0.984209

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	1.511636
N1	C7	1.513844
N1	C10	1.482271
N1	H48	1.024107
C2	C3	1.494059
C2	H23	1.091548
C2	H24	1.090209
C3	C4	1.424417
C3	C8	1.371863
C4	C5	1.419673
C4	C9	1.415982
C5	C11	1.413578
C5	C13	1.412393
C6	C15	1.534665
C6	C16	1.535184
C6	C20	1.461905
C6	C14	1.533593
C7	H25	1.091319
C7	H26	1.088866
C7	C17	1.488414
C8	C12	1.405724
C8	H27	1.083854
C9	C18	1.368955
C9	H28	1.085156
C10	H31	1.087230
C10	H30	1.087525
C10	H29	1.086107
C11	C12	1.365070
C11	H32	1.082718
C12	H33	1.080944
C13	H34	1.082658
C13	C19	1.366370
C14	H36	1.089852
C14	H35	1.090674
C14	H37	1.089772
C15	H38	1.089729
C15	H39	1.090678
C15	H40	1.089801
C16	H42	1.089801
C16	H43	1.090692
C16	H41	1.089951
C17	C21	1.340194
C17	H44	1.083080
C18	H45	1.081665
C18	C19	1.405825
C19	H46	1.081099
C20	C22	1.206382
C21	H47	1.088754
C21	C22	1.410228

Total SCF energy

	Value	Units
Total Energy	-870.41715545	Eh
Nuclear Repulsion	1659.27585990	Eh
Electronic Energy	-2529.69301535	Eh
One Electron Energy	-4450.36932304	Eh
Two Electron Energy	1920.67630769	Eh
Potential Energy	-1736.65664117	Eh
Kinetic Energy	866.23948572	Eh
Virial Ratio	2.00482277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.94832	18.26718	2.31886
y	-16.49873	15.55867	-0.94006
z	-10.79837	10.12520	-0.67317
μ [Debye]			6.58615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41715545	Eh
Dispersion correction	-0.02102582	Eh
Final Single Point Energy	-870.43818127	Eh
Nuclear Repulsion	1659.2758599	Eh

Report data

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