terbinafine_CONF75_octanol

Title:	terbinafine_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433439
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_CONF75_octanol
N	-2.983286	-1.645019	0.311560
C	-2.407873	-0.755772	1.308851
C	-2.375740	0.684254	0.855131
C	-1.188159	1.474341	0.866727
C	-1.252227	2.822177	0.408467
C	4.193104	-1.693536	-0.882196
C	-2.260449	-1.649841	-0.952545
C	-3.548910	1.251050	0.418667
C	0.071645	0.989205	1.305692
C	-3.176443	-2.972213	0.856280
C	-2.482792	3.355551	-0.032637
C	-3.610422	2.583521	-0.024079
C	-0.078676	3.614594	0.396171
C	4.460485	-2.492252	0.398236
C	4.827583	-0.302405	-0.768866
C	4.782914	-2.434481	-2.087302
C	-0.799786	-1.976404	-0.852718
C	1.188272	1.778193	1.278735
C	1.117301	3.107797	0.817848
C	2.745786	-1.538384	-1.057718
C	0.156562	-1.153651	-1.293165
C	1.551813	-1.397113	-1.171456
H	-1.416283	-1.094974	1.630906
H	-3.038852	-0.820020	2.200698
H	-2.754538	-2.376935	-1.604430
H	-2.376755	-0.676476	-1.436353
H	-4.452261	0.653462	0.407573
H	0.167204	-0.024509	1.666754
H	-3.851800	-2.924814	1.712755
H	-2.254903	-3.465982	1.197157
H	-3.640711	-3.616703	0.108364
H	-2.518708	4.383416	-0.373610
H	-4.555755	2.992747	-0.357020
H	-0.146661	4.636743	0.042658
H	4.044564	-1.991378	1.273674
H	5.535733	-2.601759	0.552894
H	4.025833	-3.491197	0.342396
H	4.422569	0.251132	0.079612
H	5.906374	-0.392974	-0.627143
H	4.654889	0.287852	-1.669712
H	4.610769	-1.886698	-3.014725
H	5.861159	-2.551528	-1.961299
H	4.347889	-3.428811	-2.196731
H	-0.519171	-2.913077	-0.379674
H	2.135499	1.376315	1.615264
H	2.008477	3.721904	0.801925
H	-0.125262	-0.216830	-1.767849

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	1.454802
N1	C10	1.447575
N1	C7	1.456186
C2	C3	1.510155
C2	H24	1.094374
C2	H23	1.096370
C3	C4	1.426436
C3	C8	1.374077
C4	C5	1.425050
C4	C9	1.419561
C5	C11	1.411861
C5	C13	1.416085
C6	C20	1.466155
C6	C14	1.532627
C6	C16	1.532696
C6	C15	1.533184
C7	C17	1.500048
C7	H25	1.094415
C7	H26	1.093177
C8	H27	1.083179
C8	C12	1.405449
C9	H28	1.080330
C9	C18	1.367510
C10	H29	1.091743
C10	H30	1.099655
C10	H31	1.091004
C11	H32	1.083540
C11	C12	1.366621
C12	H33	1.082576
C13	C19	1.365656
C13	H34	1.083689
C14	H36	1.091819
C14	H35	1.090989
C14	H37	1.090840
C15	H40	1.090757
C15	H39	1.091823
C15	H38	1.091034
C16	H41	1.090786
C16	H42	1.091874
C16	H43	1.090832
C17	H44	1.086219
C17	C21	1.336233
C18	C19	1.409007
C18	H45	1.082588
C19	H46	1.082393
C20	C22	1.207669
C21	H47	1.087374
C21	C22	1.421553

Solvation input


CPCM Dielectric	-0.01868091Eh
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	-870.04083329	Eh
Nuclear Repulsion	1703.79118983	Eh
Electronic Energy	-2573.83202312	Eh
One Electron Energy	-4560.32178197	Eh
Two Electron Energy	1986.48975885	Eh
Potential Energy	-1735.89371817	Eh
Kinetic Energy	865.85288488	Eh
Virial Ratio	2.00483679
Dispersion correction	-0.022759904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26871	-14.86224	0.40647
y	-15.19887	14.82393	-0.37495
z	-1.64961	1.86831	0.21871
μ [Debye]			1.51155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04083329	Eh
Final Single Point Energy	-870.0635932
CPCM Dielectric	-0.01868091	Eh
Nuclear Repulsion	1703.79118983	Eh
Dispersion correction	-0.022759904	Eh

Report data

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