terbinafine_CONF72_water

Title:	terbinafine_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433354
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_CONF72_water
N	-0.723912	0.346791	-0.918634
C	-1.151997	0.134070	0.457312
C	-1.762142	1.364582	1.071557
C	-3.031045	1.855785	0.645016
C	-3.549460	3.040587	1.234256
C	5.310532	-3.590891	-0.406102
C	-0.431740	-0.909962	-1.598112
C	-1.085753	2.035519	2.057923
C	-3.812095	1.201088	-0.339072
C	0.377802	1.283355	-1.004975
C	-2.809063	3.700934	2.242864
C	-1.605415	3.202981	2.651805
C	-4.802753	3.539521	0.807602
C	6.354837	-3.575319	-1.526579
C	5.027397	-5.035461	0.018702
C	5.826806	-2.789936	0.794614
C	0.758750	-1.654337	-1.070199
C	-5.024686	1.703218	-0.726747
C	-5.524079	2.890951	-0.155514
C	4.071808	-2.976160	-0.893540
C	1.883070	-1.816122	-1.774275
C	3.051495	-2.460170	-1.282266
H	-0.323509	-0.190797	1.103487
H	-1.879379	-0.682183	0.461155
H	-1.322048	-1.540864	-1.524434
H	-0.281174	-0.698886	-2.659869
H	-0.123041	1.661208	2.385328
H	-3.451143	0.288378	-0.792375
H	1.255409	1.000901	-0.407432
H	0.060354	2.272712	-0.674724
H	0.699165	1.378081	-2.042791
H	-3.213437	4.602626	2.686218
H	-1.040372	3.704155	3.426433
H	-5.183465	4.447042	1.261022
H	6.013164	-4.139548	-2.394958
H	7.283736	-4.027274	-1.174567
H	6.576174	-2.557376	-1.848903
H	5.944339	-5.501638	0.383331
H	4.287519	-5.075117	0.818757
H	4.656696	-5.629882	-0.816875
H	6.750742	-3.234808	1.168314
H	6.037689	-1.755790	0.520470
H	5.101888	-2.784366	1.609172
H	0.704919	-2.046458	-0.059276
H	-5.605091	1.185530	-1.479629
H	-6.480744	3.281847	-0.475585
H	1.939457	-1.419953	-2.784850

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	1.458247
N1	C2	1.456617
N1	C10	1.448579
C2	C3	1.504571
C2	H23	1.099760
C2	H24	1.093329
C3	C4	1.425950
C3	C8	1.371341
C4	C5	1.421166
C4	C9	1.416720
C5	C13	1.414819
C5	C11	1.414757
C6	C16	1.532901
C6	C15	1.532125
C6	C20	1.466263
C6	C14	1.531759
C7	H26	1.092955
C7	H25	1.093670
C7	C17	1.500018
C8	H27	1.083567
C8	C12	1.409153
C9	C18	1.368504
C9	H28	1.081115
C10	H30	1.090260
C10	H29	1.098650
C10	H31	1.090555
C11	C12	1.365269
C11	H32	1.083111
C12	H33	1.081895
C13	H34	1.083571
C13	C19	1.366948
C14	H35	1.090494
C14	H36	1.091343
C14	H37	1.090454
C15	H39	1.090449
C15	H38	1.091356
C15	H40	1.090387
C16	H43	1.090432
C16	H41	1.091430
C16	H42	1.090452
C17	H44	1.085644
C17	C21	1.336410
C18	C19	1.409401
C18	H45	1.082452
C19	H46	1.081875
C20	C22	1.207639
C21	H47	1.086918
C21	C22	1.422001

Solvation input


CPCM Dielectric	-0.02257380Eh
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	-870.03065087	Eh
Nuclear Repulsion	1591.51187344	Eh
Electronic Energy	-2461.54252431	Eh
One Electron Energy	-4335.59104506	Eh
Two Electron Energy	1874.04852075	Eh
Potential Energy	-1735.91081413	Eh
Kinetic Energy	865.88016326	Eh
Virial Ratio	2.00479337
Dispersion correction	-0.019622807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.02260	-26.52825	0.49435
y	-16.46135	16.16514	-0.29621
z	-2.97262	3.26532	0.29269
μ [Debye]			1.64295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03065087	Eh
Final Single Point Energy	-870.05027368
CPCM Dielectric	-0.0225738	Eh
Nuclear Repulsion	1591.51187344	Eh
Dispersion correction	-0.019622807	Eh

Report data

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