terbinafine_CONF113_octanol

Title:	terbinafine_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433509
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_CONF113_octanol
N	-2.216850	-1.364237	0.333859
C	-2.367794	-0.305525	-0.653733
C	-2.540370	1.055782	-0.035687
C	-1.476011	1.678362	0.681396
C	-1.685507	2.958803	1.262195
C	4.472478	-1.793857	-1.547617
C	-1.800698	-2.612139	-0.293832
C	-3.733740	1.718926	-0.165055
C	-0.201766	1.078284	0.826965
C	-3.428114	-1.555403	1.101488
C	-2.937655	3.598544	1.106486
C	-3.938382	2.992711	0.402389
C	-0.633692	3.578046	1.978046
C	4.872178	-2.903416	-2.526817
C	5.428265	-1.787926	-0.349858
C	4.520662	-0.434264	-2.255084
C	-0.429687	-2.511734	-0.902164
C	0.799869	1.706201	1.516447
C	0.582068	2.965938	2.107716
C	3.108932	-2.035724	-1.068823
C	0.672056	-2.395599	-0.155207
C	1.982444	-2.222051	-0.675952
H	-3.220875	-0.502048	-1.323746
H	-1.478055	-0.299825	-1.290558
H	-1.797286	-3.384270	0.480103
H	-2.517952	-2.945439	-1.060137
H	-4.543728	1.250965	-0.712450
H	-0.012388	0.109551	0.387748
H	-3.273751	-2.335652	1.847943
H	-4.295941	-1.844379	0.488501
H	-3.691863	-0.643158	1.636969
H	-3.087451	4.575909	1.549868
H	-4.894993	3.483971	0.278709
H	-0.807870	4.551021	2.422492
H	4.202788	-2.935391	-3.387520
H	4.853035	-3.883128	-2.047509
H	5.885174	-2.729593	-2.894758
H	5.167357	-1.003971	0.362475
H	5.410411	-2.742491	0.177901
H	6.451154	-1.609214	-0.687255
H	4.243853	0.375499	-1.578570
H	5.531385	-0.238139	-2.618610
H	3.844333	-0.405303	-3.110478
H	-0.344731	-2.507386	-1.983378
H	1.767038	1.228953	1.611493
H	1.379898	3.447752	2.658261
H	0.586600	-2.405919	0.928653

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	1.446706
N1	C2	1.455676
N1	C7	1.457545
C2	H24	1.094173
C2	H23	1.102400
C2	C3	1.504965
C3	C4	1.426420
C3	C8	1.371360
C4	C5	1.421529
C4	C9	1.415975
C5	C13	1.414998
C5	C11	1.414704
C6	C20	1.465265
C6	C14	1.532878
C6	C15	1.532381
C6	C16	1.533403
C7	C17	1.503270
C7	H26	1.101256
C7	H25	1.093240
C8	C12	1.409397
C8	H27	1.083840
C9	H28	1.080379
C9	C18	1.368553
C10	H29	1.090785
C10	H31	1.090181
C10	H30	1.101083
C11	H32	1.083637
C11	C12	1.365372
C12	H33	1.082468
C13	H34	1.083767
C13	C19	1.367320
C14	H36	1.090843
C14	H37	1.091676
C14	H35	1.090832
C15	H40	1.091823
C15	H39	1.090891
C15	H38	1.090906
C16	H42	1.091869
C16	H41	1.090876
C16	H43	1.090852
C17	H44	1.084555
C17	C21	1.336140
C18	H45	1.082689
C18	C19	1.408536
C19	H46	1.082487
C20	C22	1.207494
C21	C22	1.420708
C21	H47	1.087273

Solvation input


CPCM Dielectric	-0.01841341Eh
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	-870.04197007	Eh
Nuclear Repulsion	1662.86042755	Eh
Electronic Energy	-2532.90239762	Eh
One Electron Energy	-4478.50141457	Eh
Two Electron Energy	1945.59901695	Eh
Potential Energy	-1735.90102001	Eh
Kinetic Energy	865.85904995	Eh
Virial Ratio	2.00483095
Dispersion correction	-0.020979202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42451	-14.57238	-0.14787
y	-12.62846	12.44329	-0.18517
z	-7.45578	7.10434	-0.35144
μ [Debye]			1.07739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04197007	Eh
Final Single Point Energy	-870.06294927
CPCM Dielectric	-0.01841341	Eh
Nuclear Repulsion	1662.86042755	Eh
Dispersion correction	-0.020979202	Eh

Report data

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