terbinafine_CONF10_gas

Title:	terbinafine_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433572
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_CONF10_gas
N	-3.287344	-0.944480	-0.740142
C	-3.448706	-0.113533	0.441279
C	-2.155952	0.418914	0.992028
C	-1.336326	1.297954	0.229305
C	-0.091805	1.718171	0.764898
C	3.943136	-0.883385	-0.356872
C	-2.366080	-2.054137	-0.556446
C	-1.744039	0.030423	2.238224
C	-1.705552	1.763642	-1.054702
C	-4.575472	-1.372136	-1.233192
C	0.304493	1.263393	2.042032
C	-0.509622	0.446649	2.769951
C	0.730891	2.584034	0.010431
C	4.332790	-0.980390	-1.836716
C	4.862105	-1.778808	0.481403
C	4.067562	0.571476	0.113886
C	-0.932859	-1.656313	-0.714549
C	-0.889560	2.604723	-1.759682
C	0.343357	3.021662	-1.223942
C	2.555400	-1.317879	-0.191640
C	0.044089	-2.012227	0.120194
C	1.402781	-1.642527	-0.056851
H	-3.966613	-0.662810	1.246938
H	-4.108705	0.718570	0.171910
H	-2.516877	-2.577199	0.403207
H	-2.591312	-2.789681	-1.335982
H	-2.370635	-0.636097	2.819131
H	-2.632614	1.427024	-1.495762
H	-5.201450	-0.501934	-1.437646
H	-5.128516	-2.018980	-0.533499
H	-4.458545	-1.916602	-2.170597
H	1.264785	1.575047	2.434636
H	-0.206916	0.105301	3.751002
H	1.678083	2.899024	0.431526
H	3.687991	-0.354446	-2.453617
H	4.251076	-2.005617	-2.197730
H	5.364275	-0.651334	-1.979074
H	4.601460	-1.729568	1.538777
H	4.790857	-2.819992	0.166536
H	5.901351	-1.462028	0.372876
H	5.097202	0.918795	0.006104
H	3.421569	1.225583	-0.471896
H	3.783699	0.668928	1.162334
H	-0.700368	-1.056953	-1.587764
H	-1.190416	2.949403	-2.740418
H	0.980526	3.686731	-1.791948
H	-0.193238	-2.586998	1.010902

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	1.444044
N1	C7	1.453895
N1	C2	1.453364
C2	C3	1.502677
C2	H24	1.095698
C2	H23	1.104092
C3	C4	1.423462
C3	C8	1.368796
C4	C9	1.414874
C4	C5	1.418547
C5	C11	1.412426
C5	C13	1.412716
C6	C20	1.463522
C6	C14	1.533355
C6	C15	1.532642
C6	C16	1.534182
C7	C17	1.495788
C7	H25	1.103298
C7	H26	1.095185
C8	C12	1.407041
C8	H27	1.083662
C9	C18	1.367573
C9	H28	1.080412
C10	H29	1.091284
C10	H31	1.090341
C10	H30	1.101742
C11	H32	1.083248
C11	C12	1.363716
C12	H33	1.081948
C13	C19	1.365788
C13	H34	1.083380
C14	H35	1.090018
C14	H36	1.089999
C14	H37	1.092019
C15	H39	1.090083
C15	H40	1.091861
C15	H38	1.090138
C16	H43	1.090559
C16	H42	1.090093
C16	H41	1.091973
C17	H44	1.084338
C17	C21	1.333378
C18	H45	1.082202
C18	C19	1.407459
C19	H46	1.082096
C20	C22	1.205029
C21	H47	1.086299
C21	C22	1.419178

Total SCF energy

	Value	Units
Total Energy	-870.01985594	Eh
Nuclear Repulsion	1768.35430286	Eh
Electronic Energy	-2638.37415880	Eh
One Electron Energy	-4688.91608406	Eh
Two Electron Energy	2050.54192525	Eh
Potential Energy	-1735.93573771	Eh
Kinetic Energy	865.91588177	Eh
Virial Ratio	2.00473946
Dispersion correction	-0.025346056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14206	-9.33511	-0.19305
y	-7.29657	7.17698	-0.11960
z	-4.35915	4.34951	-0.00964
μ [Debye]			0.57774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.01985594	Eh
Final Single Point Energy	-870.045202
Nuclear Repulsion	1768.35430286	Eh
Dispersion correction	-0.025346056	Eh

Report data

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