terbinafine_CONF86_octanol

Title:	terbinafine_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466945
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_CONF86_octanol
N	1.531907	-1.053066	0.283346
C	2.595377	-0.496906	1.191330
C	3.088935	0.836339	0.721516
C	2.280419	2.004114	0.855281
C	2.771438	3.233957	0.338901
C	-5.169487	-2.524303	-1.408510
C	0.807164	-2.200417	0.933450
C	4.328565	0.928053	0.141994
C	1.007057	2.002189	1.476554
C	2.065733	-1.411733	-1.051639
C	4.055023	3.279973	-0.253333
C	4.822898	2.154400	-0.340400
C	1.971576	4.396316	0.429608
C	-5.366016	-4.008306	-1.737336
C	-5.141221	-1.702784	-2.703180
C	-6.305076	-2.031466	-0.505209
C	-0.437836	-2.538283	0.184660
C	0.257227	3.145030	1.552188
C	0.737093	4.354297	1.015549
C	-3.893474	-2.359002	-0.710549
C	-1.611067	-1.999583	0.531639
C	-2.831191	-2.218858	-0.155198
H	3.399762	-1.231174	1.217606
H	2.160830	-0.443732	2.189071
H	1.508327	-3.033219	0.979291
H	0.573544	-1.884169	1.948940
H	4.939562	0.038404	0.047187
H	0.610433	1.098980	1.923960
H	2.529397	-0.539684	-1.502196
H	1.251260	-1.745248	-1.687927
H	2.798558	-2.206323	-0.936313
H	4.421127	4.225669	-0.634259
H	5.807691	2.194235	-0.786330
H	2.355265	5.324811	0.024434
H	-6.312662	-4.150014	-2.261756
H	-5.387953	-4.617301	-0.832833
H	-4.566974	-4.382674	-2.378593
H	-6.083342	-1.827394	-3.240240
H	-5.010023	-0.639646	-2.497417
H	-4.333596	-2.022783	-3.362670
H	-6.346606	-2.596006	0.427022
H	-6.187582	-0.975713	-0.257576
H	-7.263265	-2.152337	-1.013864
H	-0.368053	-3.214765	-0.658639
H	-0.711257	3.120009	2.034675
H	0.130145	5.247950	1.076290
H	-1.657835	-1.338161	1.393838
H	0.832140	-0.319234	0.137456

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	C7	1.504760
N1	C2	1.504898
N1	C10	1.481822
N1	H48	1.024435
C2	H24	1.089562
C2	H23	1.089438
C2	C3	1.497287
C3	C8	1.371474
C3	C4	1.426636
C4	C5	1.421359
C4	C9	1.416840
C5	C13	1.413890
C5	C11	1.414372
C6	C20	1.463791
C6	C14	1.532650
C6	C16	1.532450
C6	C15	1.533578
C7	H25	1.089628
C7	C17	1.491598
C7	H26	1.088950
C8	H27	1.083412
C8	C12	1.407479
C9	C18	1.368960
C9	H28	1.083176
C10	H29	1.085567
C10	H31	1.087063
C10	H30	1.086030
C11	H32	1.083272
C11	C12	1.365330
C12	H33	1.081784
C13	C19	1.367129
C13	H34	1.083276
C14	H37	1.090793
C14	H35	1.091438
C14	H36	1.090634
C15	H40	1.090681
C15	H39	1.090786
C15	H38	1.091583
C16	H41	1.090635
C16	H43	1.091543
C16	H42	1.090753
C17	H44	1.083352
C17	C21	1.336811
C18	C19	1.407331
C18	H45	1.082304
C19	H46	1.081985
C20	C22	1.206856
C21	H47	1.087683
C21	C22	1.417226

Solvation input


CPCM Dielectric	-0.09613274Eh
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	-870.50710541	Eh
Nuclear Repulsion	1628.87454386	Eh
Electronic Energy	-2499.38164927	Eh
One Electron Energy	-4388.95132908	Eh
Two Electron Energy	1889.56967981	Eh
Potential Energy	-1736.71752321	Eh
Kinetic Energy	866.21041780	Eh
Virial Ratio	2.00496033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.67470	22.13620	2.46150
y	-17.05691	15.39323	-1.66368
z	-8.22643	8.50243	0.27600
μ [Debye]			7.58418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50710541	Eh
Dispersion correction	-0.02053756	Eh
Final Single Point Energy	-870.52764298	Eh
CPCM Dielectric	-0.09613274	Eh
Nuclear Repulsion	1628.87454386	Eh

Report data

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