terbinafine_CONF64_octanol

Title:	terbinafine_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433444
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_CONF64_octanol
N	-1.243483	-0.629790	0.394518
C	-2.668528	-0.368355	0.275391
C	-3.069957	0.981984	0.806333
C	-2.601151	2.185444	0.200424
C	-3.017243	3.436349	0.732898
C	5.406573	-3.037992	-1.037763
C	-0.863327	-1.828271	-0.333064
C	-3.916951	1.063436	1.881540
C	-1.745102	2.191042	-0.928228
C	-0.814297	-0.686191	1.774915
C	-3.891193	3.466592	1.845162
C	-4.335085	2.303349	2.404496
C	-2.557591	4.634310	0.137104
C	6.063762	-1.853771	-0.318532
C	5.646236	-2.923826	-2.547585
C	5.993998	-4.353508	-0.516229
C	0.608742	-1.877758	-0.574832
C	-1.323378	3.366889	-1.487715
C	-1.727744	4.603679	-0.948588
C	3.965128	-3.012424	-0.772640
C	1.385246	-2.921615	-0.272448
C	2.779887	-2.967455	-0.546957
H	-3.268827	-1.137230	0.788499
H	-2.934383	-0.432050	-0.784289
H	-1.200291	-2.752271	0.165415
H	-1.363190	-1.801423	-1.307400
H	-4.274664	0.150904	2.343994
H	-1.410586	1.253982	-1.349870
H	-1.310790	-1.483278	2.350390
H	-1.011953	0.260176	2.278746
H	0.260974	-0.859253	1.829611
H	-4.203845	4.425195	2.241832
H	-5.006955	2.324900	3.252931
H	-2.877175	5.581124	0.556256
H	5.903433	-1.905103	0.759200
H	5.665073	-0.902714	-0.673995
H	7.140493	-1.856071	-0.499064
H	6.717793	-2.933344	-2.757224
H	5.191627	-3.755701	-3.087304
H	5.234236	-1.996324	-2.947460
H	5.545858	-5.214426	-1.014254
H	7.069875	-4.381938	-0.699810
H	5.833832	-4.463040	0.557216
H	1.045470	-1.003249	-1.047871
H	-0.670397	3.347868	-2.351050
H	-1.381933	5.525970	-1.397339
H	0.951851	-3.795881	0.206205

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	1.453717
N1	C10	1.446678
N1	C7	1.452670
C2	H24	1.094375
C2	H23	1.102183
C2	C3	1.505477
C3	C4	1.426612
C3	C8	1.371169
C4	C9	1.416583
C4	C5	1.421768
C5	C11	1.414862
C5	C13	1.414695
C6	C20	1.465847
C6	C15	1.532982
C6	C16	1.532204
C6	C14	1.533483
C7	C17	1.492611
C7	H26	1.095406
C7	H25	1.102634
C8	H27	1.083761
C8	C12	1.409150
C9	C18	1.368756
C9	H28	1.080631
C10	H30	1.090195
C10	H31	1.090481
C10	H29	1.101374
C11	H32	1.083521
C11	C12	1.364928
C12	H33	1.082458
C13	H34	1.083642
C13	C19	1.366862
C14	H37	1.091763
C14	H35	1.090801
C14	H36	1.090787
C15	H38	1.091913
C15	H39	1.090863
C15	H40	1.090827
C16	H43	1.090841
C16	H42	1.091797
C16	H41	1.090889
C17	C21	1.335677
C17	H44	1.085939
C18	C19	1.408481
C18	H45	1.082633
C19	H46	1.082397
C20	C22	1.207374
C21	C22	1.422139
C21	H47	1.086867

Solvation input


CPCM Dielectric	-0.01853985Eh
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	-870.04567184	Eh
Nuclear Repulsion	1590.25601400	Eh
Electronic Energy	-2460.30168585	Eh
One Electron Energy	-4333.07011836	Eh
Two Electron Energy	1872.76843252	Eh
Potential Energy	-1735.90668925	Eh
Kinetic Energy	865.86101741	Eh
Virial Ratio	2.00483294
Dispersion correction	-0.019333430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03370	-24.08475	-0.05105
y	-16.87360	16.59652	-0.27708
z	-2.44068	2.49867	0.05799
μ [Debye]			0.73114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04567184	Eh
Final Single Point Energy	-870.06500527
CPCM Dielectric	-0.01853985	Eh
Nuclear Repulsion	1590.256014	Eh
Dispersion correction	-0.019333430	Eh

Report data

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