terbinafine_CONF168_octanol

Title:	terbinafine_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433498
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_CONF168_octanol
N	-0.996579	-0.250462	-1.258611
C	-2.202301	0.460068	-0.885365
C	-1.948930	1.722994	-0.096022
C	-3.018850	2.348093	0.613188
C	-2.766776	3.543068	1.341047
C	5.341537	-3.739927	-0.685039
C	-0.431741	-0.963178	-0.124167
C	-0.709075	2.308305	-0.075878
C	-4.339839	1.834866	0.617574
C	-1.238004	-1.144801	-2.371589
C	-1.466742	4.098851	1.343135
C	-0.462723	3.493214	0.645232
C	-3.822301	4.161941	2.050396
C	5.407977	-4.839251	-1.750580
C	5.899439	-4.271091	0.640060
C	6.154904	-2.523618	-1.140347
C	0.981043	-1.376434	-0.368421
C	-5.342310	2.458797	1.308966
C	-5.082888	3.633575	2.039491
C	3.943096	-3.340377	-0.493519
C	1.435270	-2.617771	-0.174577
C	2.794453	-2.999167	-0.344295
H	-2.888662	-0.197391	-0.329622
H	-2.734110	0.732992	-1.802080
H	-0.440274	-0.291102	0.740029
H	-1.040552	-1.839135	0.156983
H	0.104042	1.849021	-0.621754
H	-4.574984	0.937077	0.063070
H	-1.589747	-0.581409	-3.237222
H	-1.983028	-1.925225	-2.150856
H	-0.313519	-1.645563	-2.661812
H	-1.283257	5.008601	1.901849
H	0.532645	3.918491	0.640989
H	-3.613711	5.068565	2.605672
H	4.840369	-5.720002	-1.447829
H	6.444067	-5.144879	-1.908124
H	5.010334	-4.492252	-2.704918
H	6.939648	-4.576066	0.511142
H	5.866820	-3.508841	1.419428
H	5.336400	-5.137124	0.990064
H	6.127112	-1.726620	-0.396454
H	7.198275	-2.806695	-1.291438
H	5.775971	-2.121637	-2.080632
H	1.665514	-0.598149	-0.690951
H	-6.342420	2.045301	1.295062
H	-5.882251	4.115381	2.586961
H	0.746831	-3.395055	0.144674

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	1.448424
N1	C10	1.448050
N1	C7	1.453950
C2	H23	1.100997
C2	C3	1.510709
C2	H24	1.094383
C3	C8	1.371217
C3	C4	1.427745
C4	C5	1.421719
C4	C9	1.417192
C5	C11	1.413856
C5	C13	1.414324
C6	C20	1.466955
C6	C14	1.532418
C6	C15	1.532735
C6	C16	1.532409
C7	H25	1.094803
C7	C17	1.492112
C7	H26	1.103176
C8	C12	1.408793
C8	H27	1.081703
C9	H28	1.081107
C9	C18	1.368306
C10	H29	1.091079
C10	H30	1.101293
C10	H31	1.090717
C11	H32	1.083270
C11	C12	1.364522
C12	H33	1.082421
C13	H34	1.083424
C13	C19	1.366883
C14	H36	1.091655
C14	H37	1.090545
C14	H35	1.090669
C15	H39	1.090644
C15	H38	1.091634
C15	H40	1.090655
C16	H43	1.090557
C16	H42	1.091597
C16	H41	1.090576
C17	C21	1.335970
C17	H44	1.085474
C18	H45	1.082309
C18	C19	1.407505
C19	H46	1.082054
C20	C22	1.207507
C21	C22	1.421846
C21	H47	1.086296

Solvation input


CPCM Dielectric	-0.01836497Eh
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	-870.04476418	Eh
Nuclear Repulsion	1575.18769680	Eh
Electronic Energy	-2445.23246097	Eh
One Electron Energy	-4302.73320250	Eh
Two Electron Energy	1857.50074153	Eh
Potential Energy	-1735.91210329	Eh
Kinetic Energy	865.86733911	Eh
Virial Ratio	2.00482456
Dispersion correction	-0.018719721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.44838	-22.63445	-0.18607
y	-20.77457	20.44425	-0.33032
z	-7.69362	7.62559	-0.06804
μ [Debye]			0.97904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04476418	Eh
Final Single Point Energy	-870.0634839
CPCM Dielectric	-0.01836497	Eh
Nuclear Repulsion	1575.1876968	Eh
Dispersion correction	-0.018719721	Eh

Report data

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