terbinafine_CONF53_gas

Title:	terbinafine_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433531
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_CONF53_gas
N	-2.096116	-1.211543	-0.279440
C	-3.228774	-0.387519	0.098404
C	-2.847433	0.823722	0.907143
C	-2.005724	1.837737	0.364710
C	-1.696514	2.974585	1.157070
C	4.712663	-2.294675	-1.166939
C	-1.384142	-1.774767	0.845194
C	-3.335753	0.970649	2.179258
C	-1.474691	1.770524	-0.945155
C	-2.472096	-2.219647	-1.243972
C	-2.222110	3.076711	2.465358
C	-3.027073	2.096608	2.966243
C	-0.872611	3.990336	0.621610
C	5.422299	-0.949935	-1.369256
C	4.862526	-3.151779	-2.430110
C	5.327799	-3.028126	0.030760
C	0.048212	-2.096834	0.549761
C	-0.684867	2.772237	-1.437452
C	-0.376474	3.894988	-0.647147
C	3.291326	-2.052499	-0.910293
C	0.750347	-1.572788	-0.456536
C	2.123618	-1.848104	-0.690512
H	-3.990790	-0.959863	0.654756
H	-3.718499	-0.062155	-0.825465
H	-1.395560	-1.053957	1.669387
H	-1.885573	-2.676451	1.239447
H	-3.977198	0.200427	2.591235
H	-1.678123	0.902983	-1.555407
H	-2.893284	-1.749535	-2.134171
H	-3.217453	-2.933102	-0.857820
H	-1.596634	-2.788506	-1.554880
H	-1.978133	3.946781	3.062806
H	-3.430462	2.176335	3.966979
H	-0.640696	4.851680	1.236331
H	5.001047	-0.407178	-2.215513
H	6.485132	-1.109131	-1.562588
H	5.328242	-0.318860	-0.485602
H	5.918309	-3.338633	-2.636813
H	4.364640	-4.114508	-2.313831
H	4.430418	-2.652908	-3.297636
H	6.389120	-3.214779	-0.144910
H	5.233417	-2.439150	0.943037
H	4.838651	-3.987841	0.198510
H	0.536388	-2.774776	1.241657
H	-0.287332	2.699251	-2.441233
H	0.253781	4.678548	-1.046529
H	0.261300	-0.882211	-1.135943

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	1.450757
N1	C7	1.445313
N1	C10	1.444976
C2	H23	1.103528
C2	H24	1.095092
C2	C3	1.505518
C3	C4	1.425108
C3	C8	1.370518
C4	C5	1.419813
C4	C9	1.415012
C5	C11	1.413612
C5	C13	1.413253
C6	C20	1.464485
C6	C15	1.533847
C6	C16	1.533240
C6	C14	1.533897
C7	H26	1.104492
C7	H25	1.094985
C7	C17	1.497547
C8	H27	1.083706
C8	C12	1.407982
C9	C18	1.367336
C9	H28	1.080009
C10	H29	1.091265
C10	H31	1.089357
C10	H30	1.101675
C11	C12	1.363618
C11	H32	1.083278
C12	H33	1.081920
C13	H34	1.083319
C13	C19	1.365645
C14	H35	1.090041
C14	H36	1.091941
C14	H37	1.089930
C15	H38	1.091933
C15	H40	1.090042
C15	H39	1.090073
C16	H41	1.091834
C16	H43	1.090165
C16	H42	1.089977
C17	H44	1.084731
C17	C21	1.334261
C18	H45	1.082099
C18	C19	1.407216
C19	H46	1.081986
C20	C22	1.205663
C21	C22	1.420006
C21	H47	1.085199

Total SCF energy

	Value	Units
Total Energy	-870.02401322	Eh
Nuclear Repulsion	1651.50577290	Eh
Electronic Energy	-2521.52978612	Eh
One Electron Energy	-4454.95868438	Eh
Two Electron Energy	1933.42889825	Eh
Potential Energy	-1735.91129871	Eh
Kinetic Energy	865.88728549	Eh
Virial Ratio	2.00477744
Dispersion correction	-0.020597758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.19874	-17.37161	-0.17287
y	-16.81129	16.67293	-0.13837
z	-6.89082	7.01634	0.12552
μ [Debye]			0.64697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02401322	Eh
Final Single Point Energy	-870.04461098
Nuclear Repulsion	1651.5057729	Eh
Dispersion correction	-0.020597758	Eh

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