terbinafine_CONF9_octanol

Title:	terbinafine_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465917
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF9_octanol
N	2.276414	-1.227170	-0.305725
C	1.785848	-0.672164	1.005256
C	2.267953	0.721232	1.265650
C	1.652796	1.845864	0.639429
C	2.165092	3.142829	0.916334
C	-4.855553	-2.016194	-1.027148
C	1.545151	-2.489256	-0.672698
C	3.310963	0.913451	2.135870
C	0.548383	1.739451	-0.241324
C	3.741684	-1.444572	-0.306319
C	3.247612	3.290225	1.813539
C	3.804787	2.200453	2.417512
C	1.577437	4.270153	0.298783
C	-5.004486	-0.710214	-1.815037
C	-5.569690	-1.895711	0.323892
C	-5.452047	-3.178861	-1.828331
C	0.120593	-2.217467	-1.004451
C	-0.000617	2.850140	-0.821949
C	0.520086	4.130223	-0.555310
C	-3.433475	-2.275450	-0.789568
C	-0.893588	-2.714596	-0.291380
C	-2.261488	-2.480101	-0.585863
H	2.139802	-1.358592	1.772722
H	0.699215	-0.728828	0.987977
H	2.068358	-2.903235	-1.534409
H	1.654490	-3.178381	0.163641
H	3.766056	0.057419	2.619388
H	0.107350	0.774929	-0.459635
H	4.042141	-1.803239	-1.285603
H	3.990038	-2.181651	0.451453
H	4.248274	-0.508665	-0.095325
H	3.624060	4.284748	2.019606
H	4.626170	2.316628	3.111500
H	1.979877	5.251845	0.516856
H	-4.583219	0.134800	-1.269014
H	-6.060910	-0.501987	-1.993111
H	-4.506686	-0.770032	-2.783744
H	-5.478272	-2.813763	0.905493
H	-5.163069	-1.076509	0.917942
H	-6.632006	-1.701363	0.166186
H	-5.357953	-4.123124	-1.290928
H	-6.513188	-2.997433	-2.007209
H	-4.962311	-3.289503	-2.796539
H	-0.072326	-1.604328	-1.878885
H	-0.847011	2.744041	-1.487818
H	0.077144	4.999302	-1.022632
H	-0.684126	-3.336879	0.574594
H	2.075167	-0.541136	-1.038696

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.505775
N1	H48	1.023909
N1	C10	1.481310
N1	C7	1.504086
C2	H23	1.088793
C2	H24	1.088247
C2	C3	1.497258
C3	C4	1.426663
C3	C8	1.371897
C4	C9	1.416608
C4	C5	1.421704
C5	C11	1.413702
C5	C13	1.413353
C6	C20	1.464911
C6	C16	1.532806
C6	C15	1.532911
C6	C14	1.532493
C7	H25	1.089803
C7	H26	1.089179
C7	C17	1.487715
C8	H27	1.083370
C8	C12	1.406968
C9	H28	1.082808
C9	C18	1.368268
C10	H31	1.084930
C10	H29	1.085317
C10	H30	1.085902
C11	H32	1.083168
C11	C12	1.364855
C12	H33	1.081566
C13	H34	1.083159
C13	C19	1.366399
C14	H35	1.090713
C14	H37	1.090769
C14	H36	1.091376
C15	H40	1.091402
C15	H38	1.090613
C15	H39	1.090563
C16	H43	1.090646
C16	H42	1.091299
C16	H41	1.090545
C17	C21	1.335728
C17	H44	1.085261
C18	C19	1.407423
C18	H45	1.082137
C19	H46	1.081613
C20	C22	1.207034
C21	C22	1.418752
C21	H47	1.086748

Solvation input


CPCM Dielectric	-0.09759268Eh
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	-870.50853290	Eh
Nuclear Repulsion	1655.45232001	Eh
Electronic Energy	-2525.96085291	Eh
One Electron Energy	-4442.26457444	Eh
Two Electron Energy	1916.30372153	Eh
Potential Energy	-1736.73090899	Eh
Kinetic Energy	866.22237609	Eh
Virial Ratio	2.00494810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.92546	18.61984	3.69437
y	-14.27565	12.27972	-1.99593
z	-6.27636	5.84210	-0.43426
μ [Debye]			10.73009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.5085329	Eh
Dispersion correction	-0.02105974	Eh
Final Single Point Energy	-870.52959263	Eh
CPCM Dielectric	-0.09759268	Eh
Nuclear Repulsion	1655.45232001	Eh

Report data

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