terbinafine_CONF110_water

Title:	terbinafine_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433427
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_CONF110_water
N	-2.183897	-1.368412	0.528402
C	-2.268131	-0.424638	-0.580561
C	-2.532347	0.986557	-0.132852
C	-1.519982	1.756963	0.512994
C	-1.818597	3.082113	0.931629
C	4.552514	-1.907411	-1.356732
C	-1.683199	-2.662040	0.069096
C	-3.762646	1.552807	-0.349865
C	-0.212290	1.262321	0.742205
C	-3.480004	-1.545106	1.152635
C	-3.106285	3.617142	0.692817
C	-4.056450	2.869093	0.058735
C	-0.818724	3.851739	1.572050
C	4.444177	-1.172778	-2.697244
C	5.234022	-3.264624	-1.563459
C	5.367299	-1.065340	-0.369315
C	-0.313804	-2.572037	-0.539184
C	0.737080	2.033270	1.356729
C	0.432053	3.341270	1.782493
C	3.207642	-2.115357	-0.810700
C	0.796606	-2.426911	0.190100
C	2.096263	-2.275425	-0.365990
H	-3.050761	-0.721655	-1.296587
H	-1.326339	-0.454061	-1.133518
H	-1.655196	-3.328646	0.934373
H	-2.367895	-3.123543	-0.658986
H	-4.531258	0.971469	-0.845322
H	0.046114	0.260549	0.427882
H	-3.837712	-0.605931	1.573435
H	-3.401857	-2.259516	1.972798
H	-4.248289	-1.915088	0.457225
H	-3.321504	4.629175	1.013651
H	-5.039688	3.279181	-0.130761
H	-1.061385	4.858564	1.890206
H	3.867800	-1.749571	-3.421272
H	5.440568	-1.010088	-3.112062
H	3.965754	-0.199951	-2.578890
H	6.238786	-3.116530	-1.963317
H	5.323103	-3.812060	-0.624574
H	4.679311	-3.884909	-2.268195
H	5.464848	-1.566546	0.594254
H	6.370652	-0.897273	-0.764697
H	4.904072	-0.092432	-0.201018
H	-0.234718	-2.602798	-1.620312
H	1.730372	1.635079	1.518709
H	1.190060	3.939077	2.271231
H	0.729510	-2.401852	1.274430

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	1.458631
N1	C10	1.449407
N1	C7	1.461210
C2	C3	1.503903
C2	H23	1.101554
C2	H24	1.092520
C3	C4	1.426718
C3	C8	1.371630
C4	C5	1.421425
C4	C9	1.416780
C5	C13	1.414994
C5	C11	1.414718
C6	C14	1.532447
C6	C20	1.466313
C6	C15	1.532715
C6	C16	1.532302
C7	C17	1.501116
C7	H26	1.100862
C7	H25	1.092635
C8	C12	1.409214
C8	H27	1.083603
C9	H28	1.081258
C9	C18	1.368688
C10	H31	1.100338
C10	H30	1.090484
C10	H29	1.089531
C11	H32	1.083266
C11	C12	1.365449
C12	H33	1.082053
C13	H34	1.083422
C13	C19	1.367226
C14	H37	1.090545
C14	H36	1.091484
C14	H35	1.090466
C15	H40	1.090463
C15	H38	1.091498
C15	H39	1.090471
C16	H42	1.091463
C16	H43	1.090621
C16	H41	1.090499
C17	H44	1.084453
C17	C21	1.336386
C18	H45	1.082323
C18	C19	1.408964
C19	H46	1.082041
C20	C22	1.207705
C21	C22	1.421722
C21	H47	1.086693

Solvation input


CPCM Dielectric	-0.02182393Eh
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	-870.02902771	Eh
Nuclear Repulsion	1655.76343111	Eh
Electronic Energy	-2525.79245881	Eh
One Electron Energy	-4464.39801541	Eh
Two Electron Energy	1938.60555660	Eh
Potential Energy	-1735.89415667	Eh
Kinetic Energy	865.86512897	Eh
Virial Ratio	2.00480895
Dispersion correction	-0.020655150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80298	-14.95726	-0.15428
y	-13.43302	13.21008	-0.22294
z	-6.61335	6.17301	-0.44034
μ [Debye]			1.31440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02902771	Eh
Final Single Point Energy	-870.04968286
CPCM Dielectric	-0.02182393	Eh
Nuclear Repulsion	1655.76343111	Eh
Dispersion correction	-0.020655150	Eh

Report data

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