terbinafine_CONF55_octanol

Title:	terbinafine_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433449
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_CONF55_octanol
N	-2.096765	-1.113473	-0.416376
C	-3.228828	-0.305397	0.004476
C	-2.855038	0.820292	0.932428
C	-1.965243	1.857661	0.523095
C	-1.654661	2.902728	1.435824
C	4.671888	-2.318251	-1.356186
C	-1.436311	-1.802876	0.669100
C	-3.399128	0.867318	2.190790
C	-1.386650	1.905317	-0.769217
C	-2.478526	-2.022028	-1.475679
C	-2.242052	2.904986	2.722998
C	-3.102514	1.911050	3.089766
C	-0.768481	3.932219	1.040148
C	5.000128	-3.760277	-0.953704
C	5.570009	-1.348869	-0.579042
C	4.893960	-2.136090	-2.862037
C	0.005769	-2.097760	0.402855
C	-0.537889	2.918251	-1.125392
C	-0.217157	3.940323	-0.210767
C	3.266061	-2.038791	-1.046800
C	0.728696	-1.540341	-0.572400
C	2.102872	-1.821880	-0.804238
H	-4.012120	-0.912030	0.486637
H	-3.685728	0.109866	-0.899595
H	-1.481994	-1.188924	1.575078
H	-1.948163	-2.742484	0.937880
H	-4.076755	0.081507	2.503881
H	-1.609336	1.124824	-1.482253
H	-2.857517	-1.463866	-2.333618
H	-3.257925	-2.737437	-1.170567
H	-1.618105	-2.598660	-1.816008
H	-2.001936	3.708589	3.409012
H	-3.555785	1.912934	4.072763
H	-0.535184	4.719221	1.747575
H	4.854730	-3.917384	0.115963
H	6.042187	-3.986940	-1.187895
H	4.372886	-4.475313	-1.487867
H	6.619155	-1.547516	-0.807185
H	5.359717	-0.311629	-0.843312
H	5.434492	-1.456898	0.497981
H	5.934796	-2.345196	-3.117366
H	4.263873	-2.812620	-3.441188
H	4.670279	-1.115553	-3.176213
H	0.474270	-2.802217	1.082894
H	-0.106357	2.933781	-2.118132
H	0.461091	4.731681	-0.503129
H	0.256957	-0.830450	-1.245154

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	C2	1.453159
N1	C10	1.446837
N1	C7	1.445591
C2	H24	1.094781
C2	H23	1.101830
C2	C3	1.505985
C3	C4	1.426683
C3	C8	1.371758
C4	C5	1.421865
C4	C9	1.416726
C5	C11	1.414868
C5	C13	1.414824
C6	C16	1.532999
C6	C20	1.466345
C6	C14	1.532701
C6	C15	1.533061
C7	H26	1.103222
C7	H25	1.095363
C7	C17	1.495807
C8	C12	1.409083
C8	H27	1.083837
C9	C18	1.368682
C9	H28	1.080360
C10	H31	1.090253
C10	H29	1.091439
C10	H30	1.101075
C11	C12	1.364853
C11	H32	1.083535
C12	H33	1.082470
C13	H34	1.083629
C13	C19	1.367045
C14	H36	1.091837
C14	H35	1.090876
C14	H37	1.090889
C15	H40	1.090877
C15	H39	1.090838
C15	H38	1.091887
C16	H41	1.091906
C16	H42	1.090925
C16	H43	1.090979
C17	H44	1.085452
C17	C21	1.335837
C18	H45	1.082587
C18	C19	1.408559
C19	H46	1.082471
C20	C22	1.207847
C21	C22	1.421750
C21	H47	1.085855

Solvation input


CPCM Dielectric	-0.01837892Eh
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	-870.04351840	Eh
Nuclear Repulsion	1649.81451420	Eh
Electronic Energy	-2519.85803260	Eh
One Electron Energy	-4452.51613254	Eh
Two Electron Energy	1932.65809994	Eh
Potential Energy	-1735.89840894	Eh
Kinetic Energy	865.85489054	Eh
Virial Ratio	2.00483756
Dispersion correction	-0.020533181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.84227	-17.20342	-0.36115
y	-16.78691	16.41425	-0.37266
z	-8.63177	8.78856	0.15679
μ [Debye]			1.37796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0435184	Eh
Final Single Point Energy	-870.06405158
CPCM Dielectric	-0.01837892	Eh
Nuclear Repulsion	1649.8145142	Eh
Dispersion correction	-0.020533181	Eh

Report data

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