terbinafine_CONF93_water

Title:	terbinafine_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466966
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_CONF93_water
N	1.424789	-0.545398	-0.708625
C	0.666093	0.588481	-0.080013
C	1.498793	1.365594	0.893433
C	2.486657	2.294478	0.451361
C	3.266759	2.974382	1.426557
C	-5.250761	-3.272679	-0.507634
C	0.653673	-1.161789	-1.843878
C	1.300757	1.171422	2.236926
C	2.728728	2.581102	-0.914633
C	1.879504	-1.550019	0.283001
C	3.029960	2.738251	2.800663
C	2.062302	1.861067	3.198930
C	4.265802	3.884127	1.009762
C	-4.914012	-4.262152	0.612718
C	-5.836834	-4.026201	-1.707343
C	-6.260521	-2.236715	-0.002173
C	-0.576557	-1.865537	-1.389986
C	3.699994	3.471289	-1.287111
C	4.484653	4.124966	-0.318008
C	-4.022222	-2.591674	-0.924156
C	-1.799432	-1.391302	-1.644073
C	-2.994622	-2.051150	-1.254623
H	-0.194445	0.147984	0.419711
H	0.294721	1.207702	-0.896173
H	0.424784	-0.355005	-2.538649
H	1.343026	-1.851172	-2.331669
H	0.543819	0.470460	2.566412
H	2.136307	2.114038	-1.691014
H	2.353740	-2.371566	-0.246977
H	1.028169	-1.913372	0.851842
H	2.599536	-1.091587	0.952910
H	3.627896	3.268402	3.531910
H	1.877031	1.687371	4.250253
H	4.856728	4.388492	1.764499
H	-4.496760	-3.750790	1.480769
H	-4.193053	-5.008771	0.278196
H	-5.817982	-4.784376	0.930532
H	-5.137729	-4.770361	-2.090179
H	-6.749770	-4.543171	-1.406816
H	-6.087489	-3.344190	-2.520398
H	-5.869492	-1.685662	0.853685
H	-6.517957	-1.518942	-0.781548
H	-7.177673	-2.738635	0.310486
H	-0.455168	-2.807928	-0.868657
H	3.864263	3.676960	-2.336624
H	5.253861	4.819727	-0.627735
H	-1.910281	-0.451864	-2.178507
H	2.268381	-0.158145	-1.139670

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	1.502150
N1	C10	1.483021
N1	H48	1.023432
N1	C7	1.504446
C2	C3	1.498296
C2	H23	1.088250
C2	H24	1.089710
C3	C8	1.371822
C3	C4	1.426229
C4	C5	1.421913
C4	C9	1.416577
C5	C11	1.414213
C5	C13	1.414016
C6	C16	1.532425
C6	C14	1.532203
C6	C15	1.533160
C6	C20	1.465117
C7	C17	1.488202
C7	H25	1.089035
C7	H26	1.090136
C8	C12	1.407485
C8	H27	1.082988
C9	H28	1.082534
C9	C18	1.369135
C10	H30	1.086451
C10	H29	1.086608
C10	H31	1.085073
C11	H32	1.083194
C11	C12	1.365441
C12	H33	1.081562
C13	H34	1.083146
C13	C19	1.367067
C14	H35	1.090460
C14	H36	1.090471
C14	H37	1.091277
C15	H38	1.090452
C15	H40	1.090424
C15	H39	1.091342
C16	H42	1.090365
C16	H41	1.090438
C16	H43	1.091259
C17	C21	1.335995
C17	H44	1.083799
C18	H45	1.082018
C18	C19	1.407886
C19	H46	1.081806
C20	C22	1.207202
C21	C22	1.419701
C21	H47	1.086486

Solvation input


CPCM Dielectric	-0.11073433Eh
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	-870.49856787	Eh
Nuclear Repulsion	1621.75188564	Eh
Electronic Energy	-2492.25045351	Eh
One Electron Energy	-4374.74840461	Eh
Two Electron Energy	1882.49795111	Eh
Potential Energy	-1736.71357272	Eh
Kinetic Energy	866.21500485	Eh
Virial Ratio	2.00494515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.93214	23.22821	2.29607
y	-20.26397	19.16447	-1.09950
z	-3.17571	2.13136	-1.04435
μ [Debye]			6.99410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49856787	Eh
Dispersion correction	-0.02070558	Eh
Final Single Point Energy	-870.51927345	Eh
CPCM Dielectric	-0.11073433	Eh
Nuclear Repulsion	1621.75188564	Eh

Report data

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