terbinafine_CONF77_water

Title:	terbinafine_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433352
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_CONF77_water
N	-3.036801	-1.667666	0.406273
C	-2.451073	-0.718017	1.348666
C	-2.368547	0.687797	0.806472
C	-1.146291	1.423518	0.756881
C	-1.147841	2.725630	0.177868
C	4.116702	-1.547240	-0.719433
C	-2.319054	-1.730232	-0.864661
C	-3.518183	1.278208	0.340072
C	0.088621	0.926180	1.248090
C	-3.141971	-2.970502	1.036306
C	-2.355123	3.279922	-0.301118
C	-3.520169	2.572087	-0.210175
C	0.063635	3.452446	0.082423
C	4.394547	-1.556394	0.788620
C	4.817681	-0.348162	-1.366651
C	4.623953	-2.848787	-1.349594
C	-0.849765	-2.004047	-0.756866
C	1.242675	1.653171	1.145089
C	1.236423	2.929787	0.548859
C	2.671960	-1.435364	-0.934392
C	0.075790	-1.166366	-1.232198
C	1.476943	-1.348573	-1.085349
H	-1.472261	-1.062029	1.700491
H	-3.089948	-0.710602	2.236405
H	-2.795231	-2.511741	-1.463622
H	-2.470259	-0.793757	-1.406621
H	-4.452578	0.734242	0.388685
H	0.136287	-0.048881	1.710746
H	-2.183759	-3.390706	1.369892
H	-3.596319	-3.682238	0.346549
H	-3.787012	-2.904263	1.913451
H	-2.341481	4.272616	-0.734579
H	-4.448968	2.998782	-0.565606
H	0.042915	4.436021	-0.371492
H	4.043331	-0.637339	1.260297
H	5.467682	-1.640230	0.969211
H	3.902785	-2.397826	1.277891
H	5.895759	-0.420607	-1.213472
H	4.631627	-0.311434	-2.440517
H	4.477674	0.591914	-0.930457
H	5.699641	-2.943356	-1.191894
H	4.139408	-3.719072	-0.905784
H	4.437900	-2.867682	-2.423941
H	-0.537014	-2.908833	-0.244295
H	2.170028	1.240276	1.521682
H	2.157738	3.491255	0.466407
H	-0.238398	-0.258385	-1.740354

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	1.460485
N1	C10	1.450994
N1	C7	1.460941
C2	H24	1.093754
C2	C3	1.509006
C2	H23	1.095535
C3	C4	1.427464
C3	C8	1.373964
C4	C5	1.425045
C4	C9	1.419027
C5	C11	1.412160
C5	C13	1.415996
C6	C20	1.464924
C6	C14	1.533462
C6	C16	1.532459
C6	C15	1.532335
C7	C17	1.498467
C7	H26	1.092506
C7	H25	1.093734
C8	H27	1.082292
C8	C12	1.406022
C9	H28	1.080309
C9	C18	1.367833
C10	H30	1.090305
C10	H31	1.090802
C10	H29	1.098190
C11	H32	1.083289
C11	C12	1.366248
C12	H33	1.082159
C13	H34	1.083461
C13	C19	1.366077
C14	H35	1.091098
C14	H36	1.091449
C14	H37	1.090515
C15	H39	1.090483
C15	H38	1.091313
C15	H40	1.090694
C16	H43	1.090502
C16	H41	1.091292
C16	H42	1.090480
C17	H44	1.085901
C17	C21	1.335778
C18	C19	1.408999
C18	H45	1.082723
C19	H46	1.082066
C20	C22	1.207637
C21	C22	1.420561
C21	H47	1.086907

Solvation input


CPCM Dielectric	-0.02166147Eh
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	-870.02752168	Eh
Nuclear Repulsion	1721.44393601	Eh
Electronic Energy	-2591.47145769	Eh
One Electron Energy	-4595.71279031	Eh
Two Electron Energy	2004.24133262	Eh
Potential Energy	-1735.90160157	Eh
Kinetic Energy	865.87407989	Eh
Virial Ratio	2.00479682
Dispersion correction	-0.023637934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01463	-14.52837	0.48626
y	-14.51196	14.13747	-0.37449
z	-0.33629	0.61501	0.27872
μ [Debye]			1.71336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02752168	Eh
Final Single Point Energy	-870.05115962
CPCM Dielectric	-0.02166147	Eh
Nuclear Repulsion	1721.44393601	Eh
Dispersion correction	-0.023637934	Eh

Report data

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