terbinafine_CONF37_gas

Title:	terbinafine_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466852
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_CONF37_gas
N	2.271209	-1.255593	-0.214179
C	2.073538	-0.832796	1.225021
C	2.416214	0.608400	1.417254
C	1.570389	1.620167	0.876828
C	1.966994	2.976084	1.018390
C	-4.725947	-1.779632	-1.137412
C	1.604470	-2.576932	-0.528943
C	3.557104	0.952027	2.096940
C	0.354103	1.344726	0.206152
C	3.703313	-1.257698	-0.601104
C	3.153456	3.284166	1.722194
C	3.927297	2.297986	2.262579
C	1.160671	3.995296	0.465640
C	-5.355837	-3.170073	-0.968625
C	-5.254790	-1.117414	-2.415064
C	-5.049300	-0.906800	0.082696
C	0.125956	-2.499177	-0.372085
C	-0.405480	2.355913	-0.317873
C	0.004193	3.695284	-0.197551
C	-3.275932	-1.936474	-1.236974
C	-0.679936	-2.216614	-1.404946
C	-2.079938	-2.079746	-1.305374
H	2.702466	-1.485801	1.830646
H	1.034166	-1.042203	1.475179
H	1.883877	-2.823938	-1.553695
H	2.057830	-3.317242	0.131519
H	4.186264	0.177722	2.520263
H	-0.028712	0.332768	0.132208
H	3.788972	-1.471113	-1.663248
H	4.223334	-2.025867	-0.033446
H	4.138492	-0.285894	-0.387802
H	3.439384	4.322449	1.834241
H	4.825983	2.542727	2.810925
H	1.471640	5.026050	0.579684
H	-6.439572	-3.073894	-0.892584
H	-4.996596	-3.662673	-0.065422
H	-5.133686	-3.813643	-1.819165
H	-6.337153	-1.001810	-2.347828
H	-4.820838	-0.128583	-2.562670
H	-5.035653	-1.719976	-3.296013
H	-4.683184	-1.358969	1.004240
H	-4.608669	0.086074	-0.008667
H	-6.129437	-0.786666	0.173407
H	-0.301961	-2.686030	0.604943
H	-1.336390	2.121827	-0.816711
H	-0.604896	4.484095	-0.616545
H	-0.250625	-2.077034	-2.395397
H	1.797549	-0.548608	-0.783724

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	1.512986
N1	C10	1.483454
N1	H48	1.023994
N1	C7	1.513127
C2	H23	1.090297
C2	H24	1.089369
C2	C3	1.493796
C3	C4	1.425185
C3	C8	1.371744
C4	C9	1.415989
C4	C5	1.419805
C5	C11	1.413487
C5	C13	1.412261
C6	C14	1.535766
C6	C20	1.461867
C6	C15	1.533167
C6	C16	1.534619
C7	H25	1.090503
C7	H26	1.090781
C7	C17	1.488843
C8	C12	1.405733
C8	H27	1.083786
C9	C18	1.368966
C9	H28	1.084469
C10	H31	1.085947
C10	H29	1.086754
C10	H30	1.087539
C11	C12	1.365063
C11	H32	1.082747
C12	H33	1.080841
C13	H34	1.082664
C13	C19	1.366481
C14	H36	1.089718
C14	H35	1.090649
C14	H37	1.089473
C15	H39	1.089903
C15	H38	1.090594
C15	H40	1.089575
C16	H41	1.089835
C16	H42	1.090092
C16	H43	1.090576
C17	H44	1.082872
C17	C21	1.340189
C18	C19	1.405782
C18	H45	1.081771
C19	H46	1.081096
C20	C22	1.206485
C21	C22	1.410196
C21	H47	1.088478

Total SCF energy

	Value	Units
Total Energy	-870.41719972	Eh
Nuclear Repulsion	1675.53446524	Eh
Electronic Energy	-2545.95166496	Eh
One Electron Energy	-4482.82263178	Eh
Two Electron Energy	1936.87096682	Eh
Potential Energy	-1736.66088286	Eh
Kinetic Energy	866.24368314	Eh
Virial Ratio	2.00481795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.37528	16.96723	2.59194
y	-13.44383	12.24538	-1.19845
z	-5.88936	5.62466	-0.26470
μ [Debye]			7.28947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41719972	Eh
Dispersion correction	-0.02175248	Eh
Final Single Point Energy	-870.4389522	Eh
Nuclear Repulsion	1675.53446524	Eh

Report data

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