terbinafine_CONF47_octanol

Title:	terbinafine_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433452
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_CONF47_octanol
N	-1.570108	-0.406502	-1.119927
C	-1.094849	0.947395	-1.354280
C	-1.268006	1.858284	-0.168930
C	-2.563552	2.197265	0.323529
C	-2.674399	3.067689	1.441560
C	5.070871	-3.273905	-0.510928
C	-0.967029	-1.075204	0.022413
C	-0.162945	2.391222	0.443640
C	-3.755851	1.713538	-0.269556
C	-1.501837	-1.194978	-2.329477
C	-1.502814	3.586511	2.041847
C	-0.273006	3.258141	1.549367
C	-3.956465	3.409670	1.932803
C	5.600407	-3.776193	0.837220
C	5.795456	-1.981904	-0.903551
C	5.296788	-4.344321	-1.584511
C	0.511739	-1.309264	-0.069908
C	-4.982441	2.069646	0.222314
C	-5.087118	2.921123	1.339976
C	3.633035	-3.006839	-0.394967
C	1.053982	-2.521813	-0.219128
C	2.452522	-2.768301	-0.306400
H	-1.659405	1.344956	-2.204121
H	-0.038399	0.973843	-1.662771
H	-1.181240	-0.485896	0.918767
H	-1.477997	-2.032922	0.154518
H	0.823003	2.141928	0.068607
H	-3.698087	1.046060	-1.117910
H	-0.487785	-1.313037	-2.738303
H	-2.115076	-0.732809	-3.105802
H	-1.901768	-2.194223	-2.147789
H	-1.597156	4.250387	2.892973
H	0.623749	3.658342	2.004572
H	-4.028264	4.070389	2.788937
H	5.098448	-4.694716	1.144585
H	5.457569	-3.033799	1.623700
H	6.669647	-3.985954	0.763814
H	5.656823	-1.203087	-0.152341
H	6.867140	-2.168513	-0.998829
H	5.435576	-1.597511	-1.858913
H	4.791774	-5.276993	-1.328640
H	4.927962	-4.017519	-2.557679
H	6.363407	-4.556306	-1.683169
H	1.164924	-0.443581	-0.017323
H	-5.880903	1.690346	-0.248127
H	-6.063341	3.188260	1.723632
H	0.404954	-3.392062	-0.273980

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	1.453901
N1	C7	1.454581
N1	C10	1.445464
C2	H23	1.094992
C2	C3	1.504911
C2	H24	1.100887
C3	C4	1.426837
C3	C8	1.371286
C4	C5	1.421238
C4	C9	1.416799
C5	C13	1.414908
C5	C11	1.414967
C6	C20	1.467019
C6	C16	1.532778
C6	C14	1.533038
C6	C15	1.532463
C7	H26	1.093510
C7	H25	1.093902
C7	C17	1.500021
C8	C12	1.409359
C8	H27	1.083924
C9	C18	1.368675
C9	H28	1.081003
C10	H29	1.099717
C10	H30	1.091944
C10	H31	1.091534
C11	C12	1.364841
C11	H32	1.083535
C12	H33	1.082378
C13	H34	1.083822
C13	C19	1.366930
C14	H36	1.090918
C14	H37	1.092091
C14	H35	1.090926
C15	H38	1.090913
C15	H40	1.090866
C15	H39	1.091974
C16	H43	1.091946
C16	H42	1.090820
C16	H41	1.091048
C17	H44	1.085736
C17	C21	1.336626
C18	H45	1.082782
C18	C19	1.408950
C19	H46	1.082389
C20	C22	1.207624
C21	C22	1.422774
C21	H47	1.087005

Solvation input


CPCM Dielectric	-0.01835114Eh
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	-870.04367097	Eh
Nuclear Repulsion	1615.89830896	Eh
Electronic Energy	-2485.94197994	Eh
One Electron Energy	-4384.25578332	Eh
Two Electron Energy	1898.31380339	Eh
Potential Energy	-1735.89620402	Eh
Kinetic Energy	865.85253305	Eh
Virial Ratio	2.00484048
Dispersion correction	-0.020192748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82691	-22.31640	0.51051
y	-17.72157	17.67306	-0.04851
z	-7.58495	7.38133	-0.20362
μ [Debye]			1.40247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04367097	Eh
Final Single Point Energy	-870.06386372
CPCM Dielectric	-0.01835114	Eh
Nuclear Repulsion	1615.89830896	Eh
Dispersion correction	-0.020192748	Eh

Report data

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