terbinafine_CONF80_water

Title:	terbinafine_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433350
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_CONF80_water
N	-1.044098	-0.198158	-0.519159
C	-0.601756	1.135077	-0.129382
C	-1.574165	1.819123	0.794433
C	-2.819290	2.330723	0.322372
C	-3.714132	2.937977	1.246077
C	5.448269	-3.526625	-0.467811
C	-0.261175	-0.731452	-1.628283
C	-1.265000	1.945326	2.124969
C	-3.203757	2.276219	-1.040068
C	-1.068019	-1.110722	0.606957
C	-3.354219	3.029599	2.611091
C	-2.150442	2.548343	3.040231
C	-4.951279	3.448258	0.786256
C	6.451285	-2.905681	-1.446266
C	5.494029	-5.054432	-0.579879
C	5.793088	-3.102551	0.963963
C	1.164470	-1.068335	-1.305792
C	-4.404190	2.785907	-1.457123
C	-5.293376	3.373257	-0.535182
C	4.096630	-3.065085	-0.798614
C	1.643318	-2.314177	-1.373544
C	2.979177	-2.689471	-1.061936
H	-0.470748	1.727105	-1.038683
H	0.379392	1.116147	0.367438
H	-0.761783	-1.628130	-2.003437
H	-0.287858	0.004503	-2.437595
H	-0.316698	1.563461	2.484577
H	-2.540540	1.830136	-1.768299
H	-1.821548	-0.802427	1.331542
H	-0.109701	-1.190389	1.138473
H	-1.339633	-2.109911	0.264101
H	-4.045672	3.490498	3.306098
H	-1.870762	2.622623	4.082943
H	-5.624078	3.903909	1.502889
H	6.443398	-1.816873	-1.385080
H	6.230589	-3.190233	-2.475620
H	7.460021	-3.249536	-1.210521
H	4.788794	-5.524171	0.106770
H	5.255751	-5.385891	-1.591231
H	6.494647	-5.414748	-0.334277
H	5.771159	-2.017722	1.072902
H	5.094895	-3.530704	1.684221
H	6.796298	-3.447034	1.221257
H	1.818712	-0.261670	-0.989227
H	-4.675186	2.736660	-2.503699
H	-6.241380	3.767827	-0.877061
H	0.984127	-3.118029	-1.692225

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	C2	1.457775
N1	C10	1.449649
N1	C7	1.458604
C2	C3	1.505634
C2	H23	1.092927
C2	H24	1.099927
C3	C4	1.426504
C3	C8	1.371800
C4	C5	1.422227
C4	C9	1.416696
C5	C11	1.414636
C5	C13	1.415046
C6	C20	1.466076
C6	C16	1.532552
C6	C15	1.532595
C6	C14	1.532640
C7	C17	1.499985
C7	H26	1.094225
C7	H25	1.093335
C8	H27	1.083705
C8	C12	1.409021
C9	H28	1.081280
C9	C18	1.369217
C10	H31	1.090735
C10	H29	1.089897
C10	H30	1.098740
C11	C12	1.365594
C11	H32	1.083314
C12	H33	1.082121
C13	C19	1.367060
C13	H34	1.083439
C14	H35	1.090554
C14	H36	1.090526
C14	H37	1.091495
C15	H39	1.090630
C15	H38	1.090641
C15	H40	1.091506
C16	H43	1.091466
C16	H42	1.090670
C16	H41	1.090506
C17	H44	1.085797
C17	C21	1.336416
C18	H45	1.082213
C18	C19	1.409116
C19	H46	1.082256
C20	C22	1.207943
C21	C22	1.422134
C21	H47	1.087322

Solvation input


CPCM Dielectric	-0.02280553Eh
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	-870.03092678	Eh
Nuclear Repulsion	1586.29327718	Eh
Electronic Energy	-2456.32420396	Eh
One Electron Energy	-4325.14117581	Eh
Two Electron Energy	1868.81697185	Eh
Potential Energy	-1735.88857535	Eh
Kinetic Energy	865.85764858	Eh
Virial Ratio	2.00481982
Dispersion correction	-0.019502329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.20252	-25.57894	0.62358
y	-18.84670	18.75526	-0.09144
z	-1.56213	1.71544	0.15332
μ [Debye]			1.64869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03092678	Eh
Final Single Point Energy	-870.05042911
CPCM Dielectric	-0.02280553	Eh
Nuclear Repulsion	1586.29327718	Eh
Dispersion correction	-0.019502329	Eh

Report data

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