terbinafine_CONF215_water

Title:	terbinafine_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433393
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_CONF215_water
N	-1.493604	-0.747784	-0.965472
C	-2.682814	0.016967	-0.612475
C	-2.402621	1.492214	-0.452335
C	-2.746165	2.223283	0.723900
C	-2.452892	3.617282	0.780728
C	5.180836	-3.530254	-0.828394
C	-0.524460	-0.731912	0.121022
C	-1.803941	2.156749	-1.495773
C	-3.376468	1.638889	1.852997
C	-1.868038	-2.110563	-1.290966
C	-1.826676	4.248760	-0.315805
C	-1.512468	3.530353	-1.434726
C	-2.793208	4.359126	1.937387
C	5.002990	-4.800318	-1.668184
C	6.033990	-3.842025	0.405756
C	5.863518	-2.445804	-1.668369
C	0.807070	-1.246438	-0.311742
C	-3.696252	2.383360	2.955476
C	-3.404759	3.760798	3.002179
C	3.862424	-3.051598	-0.400942
C	1.482255	-2.204074	0.330216
C	2.771115	-2.656596	-0.067227
H	-3.165555	-0.401289	0.279627
H	-3.406480	-0.108346	-1.422373
H	-0.390913	0.304950	0.445192
H	-0.881118	-1.291551	1.001122
H	-1.548898	1.612136	-2.395347
H	-3.619275	0.586079	1.855334
H	-2.575797	-2.115799	-2.120586
H	-2.332939	-2.644203	-0.448582
H	-0.994752	-2.683362	-1.603133
H	-1.606678	5.307780	-0.256773
H	-1.039354	4.012604	-2.280113
H	-2.561597	5.417206	1.960526
H	4.520361	-5.590983	-1.092801
H	5.976203	-5.168376	-1.997587
H	4.397781	-4.607377	-2.554594
H	7.014220	-4.208656	0.096057
H	6.185438	-2.952436	1.018009
H	5.568981	-4.607794	1.027377
H	6.843900	-2.793930	-1.998293
H	5.277317	-2.201198	-2.554885
H	6.007454	-1.530456	-1.093285
H	1.246698	-0.780074	-1.187876
H	-4.179655	1.909613	3.799823
H	-3.665195	4.338158	3.879503
H	1.044129	-2.680384	1.202993

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	1.457282
N1	C10	1.450281
N1	C7	1.456009
C2	H23	1.097189
C2	C3	1.510135
C2	H24	1.093312
C3	C8	1.374332
C3	C4	1.426889
C4	C5	1.425648
C4	C9	1.419034
C5	C13	1.415630
C5	C11	1.411841
C6	C15	1.532383
C6	C20	1.466300
C6	C14	1.532951
C6	C16	1.532203
C7	H25	1.094534
C7	H26	1.102260
C7	C17	1.491641
C8	C12	1.405515
C8	H27	1.082074
C9	H28	1.080449
C9	C18	1.368195
C10	H29	1.090513
C10	H30	1.100234
C10	H31	1.090035
C11	H32	1.083239
C11	C12	1.366316
C12	H33	1.082165
C13	C19	1.365933
C13	H34	1.083380
C14	H36	1.091383
C14	H37	1.090517
C14	H35	1.090480
C15	H39	1.090486
C15	H38	1.091413
C15	H40	1.090435
C16	H42	1.090584
C16	H43	1.090551
C16	H41	1.091417
C17	H44	1.085532
C17	C21	1.336058
C18	H45	1.082144
C18	C19	1.408717
C19	H46	1.082067
C20	C22	1.207621
C21	C22	1.422637
C21	H47	1.086538

Solvation input


CPCM Dielectric	-0.02124342Eh
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	-870.02989763	Eh
Nuclear Repulsion	1588.12950921	Eh
Electronic Energy	-2458.15940684	Eh
One Electron Energy	-4328.78968460	Eh
Two Electron Energy	1870.63027777	Eh
Potential Energy	-1735.89341973	Eh
Kinetic Energy	865.86352210	Eh
Virial Ratio	2.00481182
Dispersion correction	-0.019079497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71226	-20.87501	-0.16275
y	-21.48307	21.23484	-0.24823
z	-5.94752	6.11207	0.16455
μ [Debye]			0.86265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02989763	Eh
Final Single Point Energy	-870.04897713
CPCM Dielectric	-0.02124342	Eh
Nuclear Repulsion	1588.12950921	Eh
Dispersion correction	-0.019079497	Eh

Report data

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