terbinafine_CONF41_water

Title:	terbinafine_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433367
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF41_water
N	-1.859641	-0.988607	1.073551
C	-1.765579	-0.471763	-0.287520
C	-2.408311	0.873872	-0.477662
C	-1.880952	2.045587	0.141076
C	-2.525282	3.294214	-0.078054
C	4.981883	-2.505675	-0.829020
C	-1.132409	-2.247192	1.175894
C	-3.509738	0.987103	-1.287556
C	-0.723179	2.024476	0.956953
C	-3.242926	-1.193197	1.458178
C	-3.659294	3.357979	-0.921753
C	-4.136964	2.227343	-1.519764
C	-2.014863	4.458448	0.542617
C	5.619807	-1.478337	0.111932
C	5.117912	-2.033967	-2.281598
C	5.672492	-3.863575	-0.661325
C	0.326835	-2.087857	0.907023
C	-0.247050	3.169594	1.536390
C	-0.903498	4.399757	1.336916
C	3.560192	-2.638511	-0.499452
C	0.995555	-2.851344	0.038034
C	2.386309	-2.729530	-0.230670
H	-2.216057	-1.175893	-1.005901
H	-0.708308	-0.401995	-0.557044
H	-1.260123	-2.619826	2.197366
H	-1.548199	-3.018919	0.507525
H	-3.908560	0.099314	-1.763630
H	-0.208405	1.089753	1.129180
H	-3.288316	-1.594254	2.471149
H	-3.777421	-1.890122	0.795377
H	-3.788030	-0.249896	1.458040
H	-4.134992	4.316679	-1.089798
H	-4.998451	2.274778	-2.173012
H	-2.520691	5.401684	0.374628
H	5.149212	-0.500107	0.007406
H	6.680547	-1.369018	-0.120364
H	5.532789	-1.787653	1.154068
H	4.635751	-1.067580	-2.432759
H	6.172907	-1.928957	-2.540922
H	4.670863	-2.748542	-2.973672
H	6.731728	-3.773525	-0.908347
H	5.594862	-4.224986	0.364591
H	5.236401	-4.615113	-1.320416
H	0.850515	-1.318314	1.466579
H	0.639304	3.131211	2.156144
H	-0.522324	5.295797	1.808988
H	0.461545	-3.613844	-0.522918

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	C10	1.450266
N1	C7	1.457181
N1	C2	1.458934
C2	H24	1.093313
C2	C3	1.503327
C2	H23	1.102180
C3	C8	1.371820
C3	C4	1.426135
C4	C5	1.422058
C4	C9	1.416524
C5	C13	1.414638
C5	C11	1.414877
C6	C15	1.533296
C6	C16	1.532630
C6	C20	1.465423
C6	C14	1.532241
C7	H25	1.094793
C7	H26	1.102343
C7	C17	1.492338
C8	C12	1.409088
C8	H27	1.083455
C9	H28	1.080908
C9	C18	1.368847
C10	H31	1.089475
C10	H29	1.090421
C10	H30	1.100316
C11	H32	1.083344
C11	C12	1.365329
C12	H33	1.082194
C13	H34	1.083410
C13	C19	1.367292
C14	H36	1.091367
C14	H35	1.090559
C14	H37	1.090548
C15	H38	1.090519
C15	H39	1.091463
C15	H40	1.090613
C16	H43	1.090590
C16	H41	1.091380
C16	H42	1.090481
C17	C21	1.336129
C17	H44	1.086066
C18	H45	1.082216
C18	C19	1.408551
C19	H46	1.082143
C20	C22	1.207696
C21	H47	1.086849
C21	C22	1.421702

Solvation input


CPCM Dielectric	-0.02142188Eh
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	-870.03173024	Eh
Nuclear Repulsion	1619.37767242	Eh
Electronic Energy	-2489.40940266	Eh
One Electron Energy	-4391.40697930	Eh
Two Electron Energy	1901.99757664	Eh
Potential Energy	-1735.89904354	Eh
Kinetic Energy	865.86731330	Eh
Virial Ratio	2.00480953
Dispersion correction	-0.019681424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28463	-18.31728	-0.03264
y	-15.49798	15.17818	-0.31980
z	-1.66475	1.43956	-0.22519
μ [Debye]			0.99763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03173024	Eh
Final Single Point Energy	-870.05141166
CPCM Dielectric	-0.02142188	Eh
Nuclear Repulsion	1619.37767242	Eh
Dispersion correction	-0.019681424	Eh

Report data

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