terbinafine_CONF162_water

Title:	terbinafine_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433415
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_CONF162_water
N	-1.803441	-0.848213	-1.309256
C	-1.179921	0.472270	-1.396809
C	-1.265132	1.351152	-0.164794
C	-2.335058	2.268992	0.064942
C	-2.374097	2.996403	1.289718
C	5.089141	-3.076690	-0.374807
C	-1.199922	-1.720530	-0.315484
C	-0.275779	1.244416	0.783816
C	-3.361989	2.518129	-0.880326
C	-3.239275	-0.792600	-1.123285
C	-1.344923	2.823709	2.242548
C	-0.307118	1.973908	1.986523
C	-3.439533	3.894153	1.538184
C	5.257714	-3.453586	-1.850768
C	5.490915	-4.260921	0.511531
C	5.964439	-1.861161	-0.045940
C	0.224048	-2.053623	-0.614281
C	-4.373669	3.401619	-0.616967
C	-4.423288	4.091581	0.610291
C	3.687023	-2.733236	-0.126716
C	1.184073	-2.063766	0.314724
C	2.532517	-2.435304	0.064322
H	-1.602283	0.978725	-2.265624
H	-0.123579	0.322574	-1.629739
H	-1.288156	-1.340367	0.713100
H	-1.766925	-2.657054	-0.335399
H	0.559339	0.579663	0.600993
H	-3.350259	2.013990	-1.836195
H	-3.698267	-0.203389	-1.916031
H	-3.556576	-0.371330	-0.161033
H	-3.654043	-1.799083	-1.189161
H	-1.387739	3.384508	3.168376
H	0.493697	1.852768	2.704283
H	-3.457949	4.427889	2.480913
H	4.641612	-4.314549	-2.112750
H	6.298889	-3.709585	-2.053842
H	4.980021	-2.626224	-2.504850
H	4.882871	-5.140777	0.298904
H	6.535108	-4.521873	0.330488
H	5.382459	-4.020191	1.569582
H	7.013619	-2.095139	-0.234481
H	5.694466	-1.001396	-0.660163
H	5.866039	-1.573686	1.001504
H	0.459033	-2.344920	-1.633289
H	-5.142444	3.573830	-1.358962
H	-5.233010	4.781141	0.809662
H	0.946540	-1.767487	1.333218

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	C10	1.448895
N1	C2	1.462914
N1	C7	1.453532
C2	H23	1.090746
C2	C3	1.515769
C2	H24	1.092027
C3	C4	1.428268
C3	C8	1.374799
C4	C9	1.417811
C4	C5	1.425036
C5	C11	1.413120
C5	C13	1.415219
C6	C20	1.464734
C6	C14	1.532621
C6	C15	1.532782
C6	C16	1.533561
C7	H25	1.100134
C7	H26	1.094973
C7	C17	1.492622
C8	C12	1.406999
C8	H27	1.082933
C9	H28	1.080731
C9	C18	1.368725
C10	H30	1.097305
C10	H29	1.089169
C10	H31	1.090587
C11	C12	1.365558
C11	H32	1.083276
C12	H33	1.082201
C13	H34	1.083490
C13	C19	1.366652
C14	H36	1.091247
C14	H37	1.090626
C14	H35	1.090630
C15	H40	1.090498
C15	H39	1.091426
C15	H38	1.090447
C16	H42	1.090574
C16	H41	1.091362
C16	H43	1.090625
C17	H44	1.085564
C17	C21	1.335965
C18	C19	1.408784
C18	H45	1.082233
C19	H46	1.082077
C20	C22	1.207536
C21	H47	1.086984
C21	C22	1.420930

Solvation input


CPCM Dielectric	-0.02095587Eh
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	-870.03014341	Eh
Nuclear Repulsion	1627.95639639	Eh
Electronic Energy	-2497.98653980	Eh
One Electron Energy	-4408.30239387	Eh
Two Electron Energy	1910.31585407	Eh
Potential Energy	-1735.90030769	Eh
Kinetic Energy	865.87016427	Eh
Virial Ratio	2.00480439
Dispersion correction	-0.020833483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42934	-18.43884	-0.00951
y	-16.60731	16.65294	0.04563
z	-4.54731	4.71688	0.16957
μ [Debye]			0.44701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03014341	Eh
Final Single Point Energy	-870.0509769
CPCM Dielectric	-0.02095587	Eh
Nuclear Repulsion	1627.95639639	Eh
Dispersion correction	-0.020833483	Eh

Report data

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