terbinafine_CONF72_octanol

Title:	terbinafine_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433442
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_CONF72_octanol
N	-0.750981	0.303935	-0.886588
C	-1.123849	0.125505	0.507393
C	-1.741203	1.361404	1.106528
C	-2.995570	1.861694	0.647745
C	-3.528622	3.040683	1.236698
C	5.309495	-3.577856	-0.413681
C	-0.467000	-0.955736	-1.559510
C	-1.091486	2.019930	2.118804
C	-3.748810	1.221763	-0.367012
C	0.298921	1.282756	-1.064706
C	-2.817937	3.684782	2.276930
C	-1.627584	3.179326	2.713910
C	-4.767193	3.548685	0.779127
C	6.356695	-3.566013	-1.531948
C	5.023166	-5.021978	0.012706
C	5.824459	-2.775468	0.787326
C	0.745445	-1.684346	-1.056639
C	-4.949645	1.731254	-0.781575
C	-5.462086	2.913306	-0.211970
C	4.072118	-2.962650	-0.903527
C	1.868659	-1.817636	-1.768496
C	3.047849	-2.453247	-1.290385
H	-0.268016	-0.164775	1.135719
H	-1.836213	-0.704004	0.560617
H	-1.347200	-1.597379	-1.451917
H	-0.353052	-0.753274	-2.628056
H	-0.139321	1.640639	2.471324
H	-3.371536	0.319027	-0.826621
H	1.228733	1.050885	-0.525756
H	-0.037494	2.264742	-0.729505
H	0.543574	1.371129	-2.124396
H	-3.234282	4.580354	2.722591
H	-1.084758	3.668779	3.512315
H	-5.159301	4.452181	1.231273
H	6.016819	-4.129761	-2.401910
H	7.284859	-4.019844	-1.179015
H	6.582250	-2.549157	-1.856245
H	5.937649	-5.491846	0.380109
H	4.281090	-5.060759	0.811361
H	4.651997	-5.618051	-0.822097
H	6.747465	-3.219095	1.166156
H	6.037153	-1.741237	0.513153
H	5.097871	-2.766202	1.600947
H	0.706520	-2.090976	-0.050448
H	-5.509959	1.224879	-1.557252
H	-6.408462	3.310883	-0.555546
H	1.915146	-1.408807	-2.774939

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	1.456104
N1	C2	1.453978
N1	C10	1.446413
C2	C3	1.505834
C2	H23	1.100684
C2	H24	1.094706
C3	C4	1.426257
C3	C8	1.371310
C4	C5	1.421628
C4	C9	1.416550
C5	C11	1.414927
C5	C13	1.414742
C6	C16	1.533438
C6	C15	1.532736
C6	C20	1.466127
C6	C14	1.532087
C7	H26	1.093511
C7	H25	1.094547
C7	C17	1.501258
C8	H27	1.083859
C8	C12	1.409167
C9	C18	1.368740
C9	H28	1.080976
C10	H30	1.090794
C10	H29	1.099446
C10	H31	1.091150
C11	C12	1.365056
C11	H32	1.083516
C12	H33	1.082439
C13	H34	1.083739
C13	C19	1.367061
C14	H35	1.090945
C14	H36	1.091793
C14	H37	1.090889
C15	H39	1.090885
C15	H38	1.091806
C15	H40	1.090855
C16	H43	1.090869
C16	H41	1.091905
C16	H42	1.090891
C17	H44	1.085948
C17	C21	1.336457
C18	C19	1.408649
C18	H45	1.082609
C19	H46	1.082469
C20	C22	1.207592
C21	H47	1.087304
C21	C22	1.422350

Solvation input


CPCM Dielectric	-0.01920399Eh
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	-870.04431229	Eh
Nuclear Repulsion	1592.52547444	Eh
Electronic Energy	-2462.56978674	Eh
One Electron Energy	-4337.54672433	Eh
Two Electron Energy	1874.97693759	Eh
Potential Energy	-1735.89784927	Eh
Kinetic Energy	865.85353698	Eh
Virial Ratio	2.00484005
Dispersion correction	-0.019690588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79625	-26.33475	0.46151
y	-16.39841	16.12888	-0.26953
z	-3.09710	3.34178	0.24468
μ [Debye]			1.49405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04431229	Eh
Final Single Point Energy	-870.06400288
CPCM Dielectric	-0.01920399	Eh
Nuclear Repulsion	1592.52547444	Eh
Dispersion correction	-0.019690588	Eh

Report data

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