terbinafine_CONF62_water

Title:	terbinafine_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433359
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_CONF62_water
N	-1.205326	-0.587117	0.371745
C	-2.632040	-0.324353	0.234745
C	-3.047158	1.004757	0.804761
C	-2.621734	2.229776	0.210743
C	-3.026625	3.461204	0.795086
C	5.412068	-3.102944	-1.057467
C	-0.832106	-1.770394	-0.389546
C	-3.857868	1.047175	1.910114
C	-1.820358	2.275753	-0.956314
C	-0.828470	-0.732424	1.763518
C	-3.860225	3.451363	1.938196
C	-4.274391	2.267757	2.478437
C	-2.597279	4.679982	0.218981
C	6.157961	-2.784303	0.243763
C	5.768236	-2.064955	-2.127552
C	5.797505	-4.502820	-1.545882
C	0.641377	-1.849127	-0.610329
C	-1.428818	3.470661	-1.497110
C	-1.812614	4.687773	-0.900675
C	3.970169	-3.053509	-0.800182
C	1.389769	-2.914144	-0.310670
C	2.784831	-2.988057	-0.578637
H	-3.233684	-1.112788	0.713936
H	-2.881396	-0.356322	-0.829529
H	-1.198090	-2.699884	0.075504
H	-1.312179	-1.703344	-1.371220
H	-4.185304	0.118031	2.361301
H	-1.508820	1.354329	-1.427351
H	-1.359940	-1.553204	2.268547
H	-1.030197	0.185275	2.315504
H	0.240801	-0.927769	1.846992
H	-4.167792	4.395587	2.371207
H	-4.919179	2.258525	3.347520
H	-2.904791	5.610538	0.680790
H	7.235664	-2.816338	0.074271
H	5.917385	-3.506350	1.024770
H	5.903125	-1.789669	0.611455
H	6.842003	-2.084193	-2.322097
H	5.252357	-2.270232	-3.066330
H	5.502110	-1.056855	-1.807833
H	6.872931	-4.548728	-1.726523
H	5.546823	-5.264975	-0.807394
H	5.289117	-4.752571	-2.477869
H	1.105935	-0.984236	-1.073553
H	-0.816901	3.482480	-2.389596
H	-1.488066	5.624810	-1.333802
H	0.933372	-3.781812	0.157873

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	1.457164
N1	C10	1.449195
N1	C7	1.455679
C2	H24	1.093563
C2	H23	1.101467
C2	C3	1.504585
C3	C4	1.426364
C3	C8	1.371443
C4	C9	1.416453
C4	C5	1.421903
C5	C11	1.414810
C5	C13	1.414798
C6	C14	1.533326
C6	C20	1.465507
C6	C16	1.531915
C6	C15	1.532762
C7	C17	1.492011
C7	H26	1.094829
C7	H25	1.101893
C8	H27	1.083556
C8	C12	1.409363
C9	C18	1.368784
C9	H28	1.080719
C10	H30	1.089749
C10	H31	1.090169
C10	H29	1.100543
C11	H32	1.083354
C11	C12	1.365400
C12	H33	1.082193
C13	H34	1.083405
C13	C19	1.367256
C14	H37	1.090612
C14	H35	1.091420
C14	H36	1.090505
C15	H40	1.090554
C15	H38	1.091418
C15	H39	1.090676
C16	H42	1.090452
C16	H41	1.091458
C16	H43	1.090612
C17	H44	1.085554
C17	C21	1.335720
C18	C19	1.408686
C18	H45	1.082180
C19	H46	1.082113
C20	C22	1.207639
C21	C22	1.422486
C21	H47	1.086590

Solvation input


CPCM Dielectric	-0.02194415Eh
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	-870.03140585	Eh
Nuclear Repulsion	1587.31668749	Eh
Electronic Energy	-2457.34809334	Eh
One Electron Energy	-4327.30334182	Eh
Two Electron Energy	1869.95524848	Eh
Potential Energy	-1735.90018636	Eh
Kinetic Energy	865.86878051	Eh
Virial Ratio	2.00480746
Dispersion correction	-0.019214142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01671	-24.11232	-0.09561
y	-17.32854	17.00647	-0.32208
z	-2.63241	2.68377	0.05136
μ [Debye]			0.86389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03140585	Eh
Final Single Point Energy	-870.05062
CPCM Dielectric	-0.02194415	Eh
Nuclear Repulsion	1587.31668749	Eh
Dispersion correction	-0.019214142	Eh

Report data

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