terbinafine_CONF13_water

Title:	terbinafine_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433421
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_CONF13_water
N	-3.148152	-1.139570	-0.701652
C	-3.391867	-0.086729	0.283436
C	-2.152223	0.466251	0.930733
C	-1.242906	1.302917	0.220518
C	-0.058502	1.746546	0.867970
C	3.837055	-0.813283	-0.408129
C	-2.426595	-2.263744	-0.117315
C	-1.878817	0.144359	2.235768
C	-1.454570	1.691436	-1.122937
C	-4.427925	-1.584947	-1.223611
C	0.189179	1.368814	2.208866
C	-0.708429	0.590996	2.881354
C	0.864075	2.549438	0.158530
C	4.537184	-0.783529	-1.770533
C	4.452266	-1.909278	0.468636
C	3.992350	0.546630	0.282444
C	-0.949077	-2.041214	0.039597
C	-0.540368	2.464685	-1.788053
C	0.634885	2.896653	-1.144366
C	2.411405	-1.095463	-0.601318
C	-0.153617	-1.571756	-0.925342
C	1.234883	-1.330009	-0.743943
H	-4.051331	-0.458011	1.083913
H	-3.942983	0.714506	-0.215673
H	-2.852746	-2.555966	0.854325
H	-2.573974	-3.126369	-0.773572
H	-2.570303	-0.486844	2.781096
H	-2.349481	1.373825	-1.638263
H	-4.960833	-0.744276	-1.669008
H	-5.083103	-2.023788	-0.456481
H	-4.278584	-2.332409	-2.002724
H	1.097996	1.709190	2.690328
H	-0.525145	0.305969	3.908869
H	1.761442	2.882625	0.665731
H	4.449250	-1.742238	-2.282552
H	5.598733	-0.566603	-1.639345
H	4.113800	-0.013617	-2.416418
H	5.514743	-1.710678	0.619088
H	3.974564	-1.947683	1.448055
H	4.354401	-2.890926	0.004225
H	5.049198	0.754990	0.458522
H	3.587861	1.349951	-0.334043
H	3.479332	0.564623	1.244974
H	-0.513684	-2.301644	0.997912
H	-0.721798	2.747791	-2.816748
H	1.350364	3.505966	-1.680572
H	-0.565725	-1.301956	-1.892275

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	C7	1.458033
N1	C10	1.452109
N1	C2	1.462282
C2	H23	1.101593
C2	C3	1.503828
C2	H24	1.093076
C3	C4	1.425227
C3	C8	1.371671
C4	C9	1.414433
C4	C5	1.420850
C5	C11	1.414931
C5	C13	1.413891
C6	C20	1.466092
C6	C15	1.532451
C6	C14	1.532061
C6	C16	1.533092
C7	C17	1.502398
C7	H25	1.100492
C7	H26	1.093854
C8	C12	1.409281
C8	H27	1.083491
C9	C18	1.369693
C9	H28	1.080418
C10	H31	1.089963
C10	H29	1.090457
C10	H30	1.100149
C11	H32	1.083333
C11	C12	1.364896
C12	H33	1.081952
C13	C19	1.367708
C13	H34	1.083298
C14	H37	1.090498
C14	H35	1.090421
C14	H36	1.091400
C15	H40	1.090361
C15	H38	1.091300
C15	H39	1.090383
C16	H41	1.091488
C16	H42	1.090409
C16	H43	1.090860
C17	H44	1.084324
C17	C21	1.335760
C18	H45	1.082257
C18	C19	1.407888
C19	H46	1.081984
C20	C22	1.208122
C21	C22	1.421014
C21	H47	1.085166

Solvation input


CPCM Dielectric	-0.02451438Eh
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	-870.02555592	Eh
Nuclear Repulsion	1775.69012943	Eh
Electronic Energy	-2645.71568535	Eh
One Electron Energy	-4705.07711459	Eh
Two Electron Energy	2059.36142925	Eh
Potential Energy	-1735.90923719	Eh
Kinetic Energy	865.88368127	Eh
Virial Ratio	2.00478341
Dispersion correction	-0.025651961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86208	-9.23877	-0.37669
y	-8.04217	7.83237	-0.20980
z	-2.54384	2.97139	0.42755
μ [Debye]			1.54343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02555592	Eh
Final Single Point Energy	-870.05120788
CPCM Dielectric	-0.02451438	Eh
Nuclear Repulsion	1775.69012943	Eh
Dispersion correction	-0.025651961	Eh

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