terbinafine_CONF124_water

Title:	terbinafine_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433422
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_CONF124_water
N	-2.264201	-1.396609	0.361230
C	-2.386111	-0.305179	-0.598943
C	-2.532837	1.040890	0.055420
C	-1.425086	1.680750	0.687924
C	-1.616690	2.943814	1.310631
C	4.432818	-1.740395	-1.553628
C	-1.837410	-2.621592	-0.309640
C	-3.750220	1.672513	0.047038
C	-0.125086	1.117256	0.708027
C	-3.521726	-1.624020	1.045016
C	-2.895372	3.549028	1.283342
C	-3.938771	2.928383	0.658651
C	-0.522533	3.582479	1.941272
C	4.740795	-2.584791	-2.794445
C	5.416618	-2.083414	-0.429906
C	4.544582	-0.251459	-1.900745
C	-0.472420	-2.491277	-0.922829
C	0.916730	1.763088	1.316477
C	0.717418	3.006528	1.948909
C	3.069176	-2.024186	-1.095392
C	0.641332	-2.454189	-0.185154
C	1.947158	-2.246614	-0.707760
H	-3.240544	-0.465356	-1.275280
H	-1.498274	-0.301048	-1.235920
H	-1.825879	-3.418743	0.437565
H	-2.556217	-2.931423	-1.083379
H	-4.590640	1.191240	-0.439196
H	0.055472	0.161383	0.235927
H	-3.413820	-2.440504	1.761029
H	-4.346461	-1.880654	0.362046
H	-3.819866	-0.739265	1.607423
H	-3.029907	4.512761	1.759597
H	-4.915206	3.394110	0.632156
H	-0.683813	4.542274	2.417505
H	4.666813	-3.651082	-2.578021
H	5.756221	-2.380210	-3.138893
H	4.055752	-2.355242	-3.611341
H	5.360601	-3.138676	-0.160463
H	6.438076	-1.871270	-0.750831
H	5.215823	-1.493614	0.465276
H	3.852871	0.024202	-2.697457
H	4.331530	0.375306	-1.033790
H	5.557161	-0.025162	-2.239962
H	-0.399859	-2.392163	-2.000283
H	1.901243	1.312801	1.314424
H	1.547645	3.503841	2.432998
H	0.572413	-2.561748	0.894171

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	1.449361
N1	C2	1.458771
N1	C7	1.460411
C2	H24	1.092708
C2	H23	1.101428
C2	C3	1.503869
C3	C4	1.427093
C3	C8	1.371510
C4	C5	1.421199
C4	C9	1.417014
C5	C13	1.415196
C5	C11	1.414940
C6	C16	1.532942
C6	C20	1.466300
C6	C14	1.532149
C6	C15	1.532408
C7	C17	1.502059
C7	H26	1.100614
C7	H25	1.092656
C8	C12	1.409550
C8	H27	1.083676
C9	C18	1.368463
C9	H28	1.081283
C10	H29	1.091313
C10	H31	1.089945
C10	H30	1.101134
C11	H32	1.083374
C11	C12	1.365328
C12	H33	1.082141
C13	H34	1.083520
C13	C19	1.367208
C14	H35	1.090545
C14	H36	1.091599
C14	H37	1.090548
C15	H39	1.091501
C15	H38	1.090557
C15	H40	1.090657
C16	H42	1.090796
C16	H43	1.091602
C16	H41	1.090506
C17	H44	1.084433
C17	C21	1.336407
C18	H45	1.082603
C18	C19	1.409198
C19	H46	1.082099
C20	C22	1.207749
C21	C22	1.421755
C21	H47	1.086858

Solvation input


CPCM Dielectric	-0.02195682Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.02888855	Eh
Nuclear Repulsion	1663.84643117	Eh
Electronic Energy	-2533.87531972	Eh
One Electron Energy	-4480.59816213	Eh
Two Electron Energy	1946.72284241	Eh
Potential Energy	-1735.88814842	Eh
Kinetic Energy	865.85925986	Eh
Virial Ratio	2.00481560
Dispersion correction	-0.020988999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03252	-14.21555	-0.18302
y	-12.36153	12.23056	-0.13097
z	-7.68460	7.27501	-0.40960
μ [Debye]			1.18792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02888855	Eh
Final Single Point Energy	-870.04987755
CPCM Dielectric	-0.02195682	Eh
Nuclear Repulsion	1663.84643117	Eh
Dispersion correction	-0.020988999	Eh

Report data

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