terbinafine_CONF45_water

Title:	terbinafine_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466960
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_CONF45_water
N	1.590331	-0.802752	-0.444222
C	2.929558	-0.370017	0.088177
C	2.851862	0.869789	0.925841
C	2.641913	2.150320	0.333409
C	2.543934	3.286218	1.182631
C	-5.264359	-2.939713	-1.121147
C	0.657718	-1.231052	0.648595
C	2.989868	0.764648	2.286739
C	2.527519	2.350495	-1.064192
C	1.758350	-1.856975	-1.472862
C	2.686518	3.128022	2.580856
C	2.913548	1.895146	3.122098
C	2.312926	4.561704	0.617223
C	-5.377740	-2.310805	-2.514750
C	-6.216086	-2.228858	-0.152391
C	-5.611889	-4.429838	-1.193003
C	-0.734854	-1.366617	0.144406
C	2.305933	3.598406	-1.582402
C	2.189369	4.716924	-0.735586
C	-3.888367	-2.789869	-0.641254
C	-1.410067	-2.517246	0.186797
C	-2.751761	-2.652634	-0.258585
H	3.577503	-0.239426	-0.777845
H	3.315018	-1.209684	0.664897
H	1.048083	-2.161595	1.058966
H	0.702444	-0.462666	1.420142
H	3.155200	-0.209998	2.729664
H	2.632678	1.520812	-1.751987
H	0.787799	-2.127012	-1.877570
H	2.224423	-2.724655	-1.013407
H	2.389208	-1.471045	-2.268410
H	2.615547	4.003244	3.215067
H	3.029078	1.777133	4.191088
H	2.235917	5.416808	1.277686
H	-6.398687	-2.416139	-2.885883
H	-4.708426	-2.796919	-3.225318
H	-5.135045	-1.247918	-2.491470
H	-5.990609	-1.164080	-0.083813
H	-7.244375	-2.334361	-0.502663
H	-6.155665	-2.654926	0.849611
H	-4.950095	-4.958746	-1.879675
H	-5.534568	-4.903510	-0.213704
H	-6.636227	-4.554715	-1.548335
H	-1.205239	-0.468322	-0.242613
H	2.224632	3.726686	-2.653678
H	2.009605	5.696181	-1.159506
H	-0.930105	-3.408941	0.580157
H	1.161963	0.004458	-0.908088

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	1.504738
N1	C10	1.482470
N1	H48	1.024821
N1	C7	1.499152
C2	C3	1.498278
C2	H24	1.089140
C2	H23	1.089441
C3	C8	1.371912
C3	C4	1.426469
C4	C5	1.421634
C4	C9	1.416490
C5	C11	1.414351
C5	C13	1.414184
C6	C20	1.464959
C6	C16	1.531801
C6	C15	1.532836
C6	C14	1.533137
C7	H26	1.089818
C7	H25	1.089357
C7	C17	1.487226
C8	C12	1.407720
C8	H27	1.083260
C9	C18	1.369279
C9	H28	1.082818
C10	H31	1.086195
C10	H30	1.086826
C10	H29	1.085669
C11	C12	1.365456
C11	H32	1.083178
C12	H33	1.081672
C13	H34	1.083210
C13	C19	1.367279
C14	H37	1.090491
C14	H35	1.091406
C14	H36	1.090502
C15	H39	1.091421
C15	H38	1.090548
C15	H40	1.090501
C16	H43	1.091386
C16	H41	1.090520
C16	H42	1.090583
C17	H44	1.085348
C17	C21	1.334787
C18	H45	1.081988
C18	C19	1.407752
C19	H46	1.082113
C20	C22	1.207121
C21	C22	1.420154
C21	H47	1.086377

Solvation input


CPCM Dielectric	-0.11034254Eh
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	-870.49972215	Eh
Nuclear Repulsion	1619.52291905	Eh
Electronic Energy	-2490.02264120	Eh
One Electron Energy	-4370.29021803	Eh
Two Electron Energy	1880.26757684	Eh
Potential Energy	-1736.70982400	Eh
Kinetic Energy	866.21010186	Eh
Virial Ratio	2.00495217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.50551	23.18663	2.68112
y	-18.24277	16.87761	-1.36516
z	-8.97772	8.21738	-0.76034
μ [Debye]			7.88784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49972215	Eh
Dispersion correction	-0.02031319	Eh
Final Single Point Energy	-870.52003534	Eh
CPCM Dielectric	-0.11034254	Eh
Nuclear Repulsion	1619.52291905	Eh

Report data

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