terbinafine_CONF97_water

Title:	terbinafine_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465938
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_CONF97_water
N	1.468330	-0.620464	-0.557433
C	0.680732	0.587141	-0.133309
C	1.456377	1.493238	0.772942
C	2.467595	2.363102	0.268374
C	3.179668	3.183747	1.184828
C	-5.217494	-3.376390	-0.341824
C	0.745643	-1.400086	-1.622279
C	1.176730	1.482182	2.115813
C	2.794926	2.457423	-1.106498
C	1.881276	-1.466509	0.588654
C	2.860324	3.134693	2.561725
C	1.875581	2.306072	3.017722
C	4.192978	4.045696	0.706150
C	-6.351835	-2.966574	-1.286116
C	-5.529170	-2.901683	1.082136
C	-5.052732	-4.900169	-0.355114
C	-0.506167	-2.034620	-1.128006
C	3.778108	3.305151	-1.540400
C	4.490863	4.104515	-0.626816
C	-3.965743	-2.756675	-0.784601
C	-1.712168	-1.644176	-1.549100
C	-2.924408	-2.253927	-1.131277
H	-0.209599	0.216944	0.371251
H	0.362027	1.087323	-1.047210
H	0.550206	-0.705098	-2.437359
H	1.453882	-2.151538	-1.971573
H	0.400955	0.826416	2.491458
H	2.259669	1.869772	-1.841462
H	2.588502	-0.918545	1.202018
H	2.357942	-2.363301	0.204275
H	1.009876	-1.730012	1.180467
H	3.408232	3.769001	3.247762
H	1.628168	2.274302	4.070041
H	4.728457	4.663028	1.416916
H	-6.490553	-1.885067	-1.294983
H	-7.287128	-3.424178	-0.959330
H	-6.156030	-3.293384	-2.307801
H	-4.734218	-3.177634	1.775611
H	-5.655085	-1.819286	1.121660
H	-6.455357	-3.362378	1.429691
H	-4.831246	-5.267281	-1.357667
H	-4.249283	-5.218824	0.309666
H	-5.976631	-5.373787	-0.018959
H	-0.414078	-2.862671	-0.435215
H	4.009319	3.362085	-2.595800
H	5.268488	4.765837	-0.984169
H	-1.794093	-0.820715	-2.252508
H	2.328610	-0.293517	-1.003829

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	1.504654
N1	C10	1.483183
N1	H48	1.022861
N1	C2	1.502831
C2	H24	1.089482
C2	H23	1.088263
C2	C3	1.497975
C3	C8	1.371724
C3	C4	1.426119
C4	C5	1.421406
C4	C9	1.416445
C5	C11	1.414296
C5	C13	1.413820
C6	C20	1.465257
C6	C15	1.533020
C6	C16	1.532718
C6	C14	1.531785
C7	H26	1.090087
C7	C17	1.487941
C7	H25	1.088834
C8	C12	1.407348
C8	H27	1.083035
C9	C18	1.368781
C9	H28	1.082592
C10	H29	1.084734
C10	H31	1.085824
C10	H30	1.085907
C11	C12	1.365381
C11	H32	1.083142
C12	H33	1.081479
C13	H34	1.083063
C13	C19	1.367111
C14	H37	1.090406
C14	H36	1.091313
C14	H35	1.090403
C15	H38	1.090415
C15	H40	1.091264
C15	H39	1.090413
C16	H41	1.090385
C16	H42	1.090414
C16	H43	1.091285
C17	C21	1.335741
C17	H44	1.083563
C18	H45	1.081928
C18	C19	1.407707
C19	H46	1.081549
C20	C22	1.207194
C21	H47	1.086086
C21	C22	1.419823

Solvation input


CPCM Dielectric	-0.11086077Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.49861934	Eh
Nuclear Repulsion	1620.54349457	Eh
Electronic Energy	-2491.04211391	Eh
One Electron Energy	-4372.35083518	Eh
Two Electron Energy	1881.30872127	Eh
Potential Energy	-1736.72213010	Eh
Kinetic Energy	866.22351076	Eh
Virial Ratio	2.00493534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73300	23.09246	2.35945
y	-20.69291	19.49573	-1.19718
z	-1.48697	0.72595	-0.76102
μ [Debye]			6.99776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49861934	Eh
Dispersion correction	-0.02066315	Eh
Final Single Point Energy	-870.51928249	Eh
CPCM Dielectric	-0.11086077	Eh
Nuclear Repulsion	1620.54349457	Eh

Report data

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