terbinafine_CONF84_octanol

Title:	terbinafine_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465914
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_CONF84_octanol
N	1.443356	-0.994356	0.466507
C	2.499557	-0.387349	1.349107
C	3.074826	0.863012	0.760432
C	2.321353	2.073780	0.736926
C	2.890825	3.217120	0.113918
C	-5.185827	-2.659450	-1.364434
C	0.673651	-2.056676	1.203700
C	4.338574	0.836058	0.228573
C	1.029006	2.196080	1.304123
C	1.998077	-1.490827	-0.814662
C	4.194946	3.140491	-0.428171
C	4.909562	1.978939	-0.361786
C	2.147788	4.418226	0.052377
C	-5.296549	-1.663774	-2.525317
C	-6.373904	-2.479283	-0.413004
C	-5.160673	-4.091864	-1.908448
C	-0.541349	-2.468131	0.442127
C	0.335989	3.374467	1.232844
C	0.894740	4.496536	0.593310
C	-3.942663	-2.403522	-0.634355
C	-1.723904	-1.887082	0.668294
C	-2.913053	-2.187092	-0.043121
H	3.265920	-1.149337	1.485756
H	2.033937	-0.206711	2.317499
H	1.361047	-2.885185	1.371112
H	0.401387	-1.627507	2.166857
H	4.908432	-0.084921	0.255701
H	0.571722	1.361870	1.822174
H	1.188211	-1.852385	-1.441673
H	2.698241	-2.296290	-0.608159
H	2.503866	-0.679409	-1.328822
H	4.620004	4.021485	-0.893758
H	5.910413	1.925954	-0.768959
H	2.590622	5.280361	-0.431512
H	-5.322913	-0.634034	-2.166410
H	-6.216593	-1.848302	-3.083041
H	-4.459093	-1.760668	-3.217370
H	-6.320750	-3.172700	0.427214
H	-6.413976	-1.465128	-0.013593
H	-7.307777	-2.667391	-0.945839
H	-6.079223	-4.295610	-2.461605
H	-4.319238	-4.245601	-2.585328
H	-5.085022	-4.822690	-1.102343
H	-0.441094	-3.239618	-0.311914
H	-0.648190	3.445455	1.677410
H	0.332711	5.419573	0.539306
H	-1.804367	-1.127326	1.442395
H	0.766959	-0.260636	0.235289

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	C7	1.504800
N1	C2	1.504327
N1	C10	1.481753
N1	H48	1.024363
C2	H24	1.089594
C2	H23	1.089317
C2	C3	1.496955
C3	C8	1.371371
C3	C4	1.426265
C4	C5	1.421149
C4	C9	1.416626
C5	C13	1.413700
C5	C11	1.414378
C6	C20	1.464231
C6	C16	1.532447
C6	C15	1.532712
C6	C14	1.533388
C7	H25	1.089480
C7	C17	1.491816
C7	H26	1.089029
C8	C12	1.407383
C8	H27	1.083363
C9	C18	1.368923
C9	H28	1.083232
C10	H31	1.085625
C10	H30	1.087034
C10	H29	1.086163
C11	H32	1.083326
C11	C12	1.365389
C12	H33	1.081804
C13	C19	1.367066
C13	H34	1.083295
C14	H35	1.090813
C14	H37	1.090715
C14	H36	1.091599
C15	H38	1.090696
C15	H40	1.091520
C15	H39	1.090709
C16	H42	1.090786
C16	H43	1.090704
C16	H41	1.091434
C17	C21	1.336864
C17	H44	1.083430
C18	H45	1.082260
C18	C19	1.407212
C19	H46	1.082031
C20	C22	1.206854
C21	H47	1.087629
C21	C22	1.417813

Solvation input


CPCM Dielectric	-0.09630046Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50719909	Eh
Nuclear Repulsion	1625.96420775	Eh
Electronic Energy	-2496.47140684	Eh
One Electron Energy	-4383.13896222	Eh
Two Electron Energy	1886.66755538	Eh
Potential Energy	-1736.71822867	Eh
Kinetic Energy	866.21102958	Eh
Virial Ratio	2.00495973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01188	22.34130	2.32942
y	-17.78268	16.18442	-1.59826
z	-7.24317	7.81672	0.57355
μ [Debye]			7.32709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50719909	Eh
Dispersion correction	-0.02048485	Eh
Final Single Point Energy	-870.52768394	Eh
CPCM Dielectric	-0.09630046	Eh
Nuclear Repulsion	1625.96420775	Eh

Report data

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