terbinafine_CONF82_octanol

Title:	terbinafine_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/252356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF82_octanol
N	-2.879220	-1.697225	0.571525
C	-2.338227	-0.676590	1.457663
C	-2.397024	0.704973	0.851227
C	-1.246489	1.533081	0.694214
C	-1.392412	2.804791	0.067200
C	4.257667	-1.680170	-0.731307
C	-2.184756	-1.791769	-0.706180
C	-3.617181	1.171939	0.425260
C	0.053546	1.155940	1.120330
C	-2.979086	-2.969371	1.255096
C	-2.668564	3.235299	-0.356450
C	-3.761613	2.435906	-0.172221
C	-0.253446	3.622392	-0.131477
C	4.875749	-0.290098	-0.540954
C	4.851585	-2.342900	-1.979107
C	4.538559	-2.547980	0.500575
C	-0.711606	-2.058362	-0.616126
C	1.134638	1.967645	0.914428
C	0.984785	3.214938	0.276108
C	2.808245	-1.540173	-0.895463
C	0.207717	-1.230853	-1.121586
C	1.611650	-1.424909	-1.007332
H	-1.323021	-0.923767	1.790279
H	-2.949437	-0.681384	2.365283
H	-2.666792	-2.591479	-1.277230
H	-2.348966	-0.870755	-1.271350
H	-4.492607	0.545016	0.544474
H	0.208758	0.207641	1.614285
H	-3.639270	-2.872716	2.119208
H	-2.022479	-3.368247	1.621903
H	-3.417107	-3.716034	0.590978
H	-2.766809	4.207190	-0.825417
H	-4.742071	2.767771	-0.489303
H	-0.382880	4.582316	-0.617628
H	4.682342	0.352267	-1.401162
H	5.957720	-0.372879	-0.419485
H	4.475479	0.204337	0.345637
H	4.673769	-1.742253	-2.872282
H	5.930951	-2.459242	-1.862445
H	4.423615	-3.332163	-2.147586
H	4.104199	-3.543076	0.392787
H	5.615042	-2.664804	0.641175
H	4.128316	-2.097493	1.405627
H	-0.388932	-2.955733	-0.095853
H	2.114959	1.647301	1.243808
H	1.849376	3.845926	0.114551
H	-0.111841	-0.328993	-1.637083

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	C7	1.457309
N1	C2	1.455888
N1	C10	1.447618
C2	C3	1.509946
C2	H23	1.096528
C2	H24	1.094246
C3	C4	1.426235
C3	C8	1.374150
C4	C5	1.425372
C4	C9	1.419120
C5	C13	1.416046
C5	C11	1.411871
C6	C14	1.533154
C6	C16	1.532817
C6	C15	1.532630
C6	C20	1.465391
C7	C17	1.499784
C7	H25	1.094529
C7	H26	1.093000
C8	C12	1.405509
C8	H27	1.083335
C9	C18	1.367487
C9	H28	1.080441
C10	H30	1.099430
C10	H29	1.091730
C10	H31	1.091064
C11	C12	1.366648
C11	H32	1.083584
C12	H33	1.082577
C13	C19	1.365782
C13	H34	1.083767
C14	H36	1.091911
C14	H37	1.091204
C14	H35	1.090870
C15	H39	1.091868
C15	H40	1.090956
C15	H38	1.090943
C16	H42	1.091894
C16	H41	1.091102
C16	H43	1.091035
C17	C21	1.336194
C17	H44	1.086314
C18	C19	1.409130
C18	H45	1.082654
C19	H46	1.082481
C20	C22	1.207328
C21	C22	1.421879
C21	H47	1.086833

Solvation input


CPCM Dielectric	-0.01843403Eh
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	-870.04061700	Eh
Nuclear Repulsion	1705.01187145	Eh
Electronic Energy	-2575.05248845	Eh
One Electron Energy	-4562.73401563	Eh
Two Electron Energy	1987.68152718	Eh
Potential Energy	-1735.89406597	Eh
Kinetic Energy	865.85344897	Eh
Virial Ratio	2.00483589
Dispersion correction	-0.022926586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.01005	-15.57193	0.43811
y	-15.13100	14.77775	-0.35325
z	-0.07693	0.31627	0.23934
μ [Debye]			1.55447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.040617	Eh
CPCM Dielectric	-0.01843403	Eh
Nuclear Repulsion	1705.01187145	Eh
Dispersion correction	-0.022926586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License