terbinafine_CONF2_gas

Title:	terbinafine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433555
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_CONF2_gas
N	-3.284612	-1.034773	-0.676718
C	-3.474956	-0.051306	0.377145
C	-2.191471	0.518105	0.912610
C	-1.316529	1.276255	0.083836
C	-0.075436	1.715810	0.612443
C	3.900423	-0.792965	-0.219421
C	-2.374074	-2.112159	-0.321476
C	-1.838151	0.271369	2.211817
C	-1.624576	1.596342	-1.259145
C	-4.559960	-1.517636	-1.150923
C	0.258119	1.408179	1.949963
C	-0.610357	0.712789	2.738447
C	0.807733	2.449293	-0.210904
C	4.308942	0.070273	0.981139
C	3.956188	0.046879	-1.501609
C	4.848623	-1.991483	-0.342263
C	-0.938163	-1.741772	-0.516921
C	-0.752666	2.315228	-2.029474
C	0.479828	2.745302	-1.503345
C	2.530071	-1.266368	-0.018780
C	0.034428	-1.981007	0.363682
C	1.388294	-1.613339	0.149603
H	-4.041626	-0.478067	1.223050
H	-4.100759	0.751318	-0.028307
H	-2.539804	-2.490805	0.700875
H	-2.593148	-2.950923	-0.990443
H	-2.506362	-0.302844	2.842697
H	-2.550325	1.244105	-1.690989
H	-4.417167	-2.186297	-2.000149
H	-5.169208	-0.680022	-1.494735
H	-5.143837	-2.058697	-0.389174
H	1.215020	1.732595	2.340509
H	-0.355231	0.485520	3.765012
H	1.754425	2.777361	0.202120
H	4.262573	-0.498989	1.909527
H	3.648436	0.932014	1.082741
H	5.329907	0.437031	0.856962
H	4.965344	0.434009	-1.657220
H	3.683268	-0.548878	-2.372561
H	3.268058	0.890663	-1.446232
H	4.827612	-2.605704	0.558124
H	4.573031	-2.624037	-1.185988
H	5.874173	-1.649435	-0.496037
H	-0.698605	-1.260253	-1.458628
H	-1.007456	2.549675	-3.054741
H	1.163514	3.309317	-2.124209
H	-0.204758	-2.436905	1.320106

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	C7	1.454660
N1	C10	1.443793
N1	C2	1.453983
C2	C3	1.502759
C2	H24	1.095548
C2	H23	1.103991
C3	C4	1.423791
C3	C8	1.368814
C4	C9	1.414548
C4	C5	1.418783
C5	C11	1.412394
C5	C13	1.412758
C6	C14	1.534083
C6	C20	1.463637
C6	C15	1.533771
C6	C16	1.533173
C7	H25	1.102742
C7	C17	1.495736
C7	H26	1.095005
C8	H27	1.083622
C8	C12	1.407007
C9	C18	1.367637
C9	H28	1.080542
C10	H29	1.090267
C10	H30	1.091324
C10	H31	1.101781
C11	H32	1.083250
C11	C12	1.363644
C12	H33	1.081932
C13	H34	1.083717
C13	C19	1.365850
C14	H36	1.090499
C14	H37	1.091925
C14	H35	1.090006
C15	H39	1.089940
C15	H40	1.090211
C15	H38	1.092007
C16	H42	1.089930
C16	H43	1.091969
C16	H41	1.090140
C17	H44	1.084463
C17	C21	1.333652
C18	H45	1.082153
C18	C19	1.407415
C19	H46	1.082133
C20	C22	1.205154
C21	H47	1.086186
C21	C22	1.419142

Total SCF energy

	Value	Units
Total Energy	-870.01952600	Eh
Nuclear Repulsion	1776.98168678	Eh
Electronic Energy	-2647.00121278	Eh
One Electron Energy	-4706.15660117	Eh
Two Electron Energy	2059.15538839	Eh
Potential Energy	-1735.92973146	Eh
Kinetic Energy	865.91020547	Eh
Virial Ratio	2.00474567
Dispersion correction	-0.025937055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93695	-9.15799	-0.22104
y	-7.02341	6.91838	-0.10503
z	-3.57861	3.58401	0.00540
μ [Debye]			0.62220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.019526	Eh
Final Single Point Energy	-870.04546305
Nuclear Repulsion	1776.98168678	Eh
Dispersion correction	-0.025937055	Eh

Report data

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