terbinafine_CONF132_octanol

Title:	terbinafine_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465856
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_CONF132_octanol
N	2.800579	-1.742559	0.079752
C	2.326085	-0.963114	1.273526
C	2.439502	0.521401	1.069078
C	1.300653	1.377837	1.020284
C	1.506600	2.763518	0.764072
C	-4.355446	-1.586315	-1.099951
C	2.057452	-1.449918	-1.194733
C	3.697585	1.055799	0.929040
C	-0.029771	0.934490	1.227069
C	2.850389	-3.193242	0.390273
C	2.818084	3.260504	0.595448
C	3.895202	2.425804	0.687482
C	0.393705	3.633843	0.686426
C	-4.612704	-2.453830	0.137882
C	-4.841501	-2.316608	-2.357139
C	-5.087248	-0.247130	-0.960380
C	0.611503	-1.789121	-1.120645
C	-1.084871	1.801576	1.151074
C	-0.876468	3.165637	0.869107
C	-2.916225	-1.339799	-1.213610
C	-0.335839	-0.875572	-1.348274
C	-1.727129	-1.148652	-1.293611
H	2.959221	-1.284191	2.100236
H	1.317337	-1.303224	1.487445
H	2.210250	-0.395967	-1.421818
H	2.564606	-2.035102	-1.963806
H	4.567645	0.412180	1.006285
H	-0.234146	-0.101886	1.454415
H	3.206960	-3.729949	-0.484584
H	1.861910	-3.546748	0.667807
H	3.534901	-3.349338	1.219533
H	2.956607	4.317713	0.403176
H	4.900637	2.809752	0.576765
H	0.568985	4.683250	0.481604
H	-4.100471	-3.414202	0.064574
H	-5.681675	-2.650058	0.239792
H	-4.273928	-1.958125	1.048757
H	-4.674170	-1.720209	-3.254833
H	-4.332120	-3.272537	-2.485896
H	-5.912298	-2.513905	-2.279697
H	-4.762763	0.293117	-0.069613
H	-4.914792	0.393579	-1.825993
H	-6.162263	-0.417232	-0.876321
H	0.334129	-2.817238	-0.915753
H	-2.090794	1.433678	1.308274
H	-1.721720	3.838535	0.806720
H	-0.052479	0.148031	-1.574768
H	3.766060	-1.456839	-0.102829

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	1.502590
N1	C10	1.484381
N1	H48	1.023291
N1	C7	1.504057
C2	C3	1.502813
C2	H24	1.085822
C2	H23	1.089679
C3	C8	1.374032
C3	C4	1.425777
C4	C5	1.424139
C4	C9	1.417514
C5	C13	1.414931
C5	C11	1.412593
C6	C14	1.533295
C6	C15	1.533003
C6	C20	1.464597
C6	C16	1.532459
C7	H26	1.091384
C7	C17	1.487050
C7	H25	1.088911
C8	C12	1.405104
C8	H27	1.084996
C9	H28	1.080523
C9	C18	1.367790
C10	H31	1.086552
C10	H30	1.085856
C10	H29	1.086541
C11	C12	1.365788
C11	H32	1.083443
C12	H33	1.081931
C13	H34	1.083481
C13	C19	1.365990
C14	H37	1.090956
C14	H36	1.091600
C14	H35	1.090904
C15	H39	1.090801
C15	H38	1.090663
C15	H40	1.091572
C16	H42	1.090658
C16	H43	1.091631
C16	H41	1.091157
C17	C21	1.335606
C17	H44	1.084408
C18	C19	1.408403
C18	H45	1.082563
C19	H46	1.082190
C20	C22	1.207016
C21	H47	1.085981
C21	C22	1.418890

Solvation input


CPCM Dielectric	-0.09931957Eh
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	-870.50399176	Eh
Nuclear Repulsion	1718.63490292	Eh
Electronic Energy	-2589.13889468	Eh
One Electron Energy	-4569.00429775	Eh
Two Electron Energy	1979.86540307	Eh
Potential Energy	-1736.71052700	Eh
Kinetic Energy	866.20653524	Eh
Virial Ratio	2.00496124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.38030	17.84539	4.46509
y	-16.62109	13.64958	-2.97151
z	-4.05548	4.25879	0.20331
μ [Debye]			13.64268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50399176	Eh
Dispersion correction	-0.02351799	Eh
Final Single Point Energy	-870.52750975	Eh
CPCM Dielectric	-0.09931957	Eh
Nuclear Repulsion	1718.63490292	Eh

Report data

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