terbinafine_CONF142_octanol

Title:	terbinafine_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465864
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_CONF142_octanol
N	1.453077	-0.626071	-1.157814
C	1.536531	-0.244101	0.292718
C	1.380577	1.235670	0.489406
C	2.484816	2.109833	0.706456
C	2.224848	3.499475	0.872373
C	-4.998568	-3.173077	-0.025757
C	1.192263	-2.096596	-1.340532
C	0.104696	1.744343	0.458109
C	3.830837	1.672725	0.771552
C	2.644738	-0.198959	-1.928734
C	0.896195	3.977392	0.818999
C	-0.145894	3.118065	0.616493
C	3.302364	4.389880	1.089956
C	-5.033563	-2.838127	1.469505
C	-5.315122	-4.658734	-0.235555
C	-6.016702	-2.310487	-0.779557
C	-0.129250	-2.491383	-0.768804
C	4.851073	2.558689	0.985947
C	4.588520	3.933295	1.145919
C	-3.657998	-2.893565	-0.545386
C	-1.260312	-2.353242	-1.467143
C	-2.548018	-2.664538	-0.960148
H	2.470518	-0.653702	0.671448
H	0.724759	-0.761597	0.800149
H	1.230040	-2.278225	-2.413718
H	2.019993	-2.626278	-0.870964
H	-0.732943	1.070511	0.312361
H	4.072378	0.624810	0.656276
H	2.765387	0.877124	-1.847212
H	2.499547	-0.463881	-2.972458
H	3.521500	-0.706684	-1.535790
H	0.716426	5.038109	0.947514
H	-1.163761	3.483522	0.583610
H	3.087223	5.444575	1.213971
H	-4.314954	-3.438515	2.029275
H	-6.027402	-3.041092	1.872994
H	-4.806983	-1.786041	1.648036
H	-5.297856	-4.924846	-1.293473
H	-4.599226	-5.296461	0.285002
H	-6.310544	-4.884769	0.151616
H	-5.814181	-1.246704	-0.647304
H	-6.007287	-2.525597	-1.849103
H	-7.022998	-2.509430	-0.405984
H	-0.155956	-2.878805	0.242177
H	5.870961	2.199551	1.034936
H	5.406092	4.621878	1.315214
H	-1.219581	-1.981349	-2.487837
H	0.645393	-0.137175	-1.555430

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	1.502301
N1	C7	1.504611
N1	C10	1.482160
N1	H48	1.024437
C2	H24	1.088238
C2	H23	1.087907
C2	C3	1.500910
C3	C4	1.424997
C3	C8	1.373900
C4	C5	1.423452
C4	C9	1.416712
C5	C11	1.413001
C5	C13	1.414639
C6	C20	1.464674
C6	C15	1.533427
C6	C14	1.532718
C6	C16	1.532603
C7	H25	1.089103
C7	H26	1.089125
C7	C17	1.493026
C8	H27	1.084865
C8	C12	1.405344
C9	C18	1.368130
C9	H28	1.081553
C10	H29	1.085890
C10	H30	1.086565
C10	H31	1.086693
C11	H32	1.083491
C11	C12	1.365797
C12	H33	1.081986
C13	C19	1.365943
C13	H34	1.083534
C14	H36	1.091657
C14	H35	1.090966
C14	H37	1.090916
C15	H40	1.091723
C15	H38	1.091011
C15	H39	1.090955
C16	H43	1.091681
C16	H41	1.090935
C16	H42	1.091004
C17	C21	1.336436
C17	H44	1.083001
C18	C19	1.408569
C18	H45	1.082382
C19	H46	1.082234
C20	C22	1.206871
C21	H47	1.087097
C21	C22	1.418498

Solvation input


CPCM Dielectric	-0.09747313Eh
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	-870.50538753	Eh
Nuclear Repulsion	1629.67636868	Eh
Electronic Energy	-2500.18175621	Eh
One Electron Energy	-4390.69426063	Eh
Two Electron Energy	1890.51250442	Eh
Potential Energy	-1736.71304828	Eh
Kinetic Energy	866.20766074	Eh
Virial Ratio	2.00496154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.37413	19.64920	2.27507
y	-17.63371	16.62474	-1.00897
z	-3.83690	1.98867	-1.84824
μ [Debye]			7.87956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50538753	Eh
Dispersion correction	-0.02065755	Eh
Final Single Point Energy	-870.52604508	Eh
CPCM Dielectric	-0.09747313	Eh
Nuclear Repulsion	1629.67636868	Eh

Report data

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