terbinafine_CONF239_water

Title:	terbinafine_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433383
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_CONF239_water
N	-1.726617	-1.178873	0.866703
C	-1.950110	-0.286310	-0.267611
C	-2.720165	0.956611	0.104059
C	-2.092386	2.224668	0.289184
C	-2.894383	3.350206	0.634108
C	4.955487	-2.756650	-1.381180
C	-1.217102	-2.476191	0.428605
C	-4.081474	0.861104	0.261825
C	-0.696162	2.429160	0.144471
C	-0.872983	-0.587923	1.878536
C	-4.290298	3.195415	0.787331
C	-4.872571	1.973184	0.602819
C	-2.284584	4.614836	0.816527
C	5.864785	-3.830279	-0.775050
C	5.547251	-1.368000	-1.112884
C	4.823328	-2.980922	-2.891287
C	0.124497	-2.451213	-0.242915
C	-0.136242	3.664741	0.322808
C	-0.936426	4.773626	0.662796
C	3.627312	-2.835174	-0.764938
C	1.237492	-2.918595	0.330709
C	2.523531	-2.877812	-0.276302
H	-2.538418	-0.839855	-1.003147
H	-1.016422	-0.016689	-0.775010
H	-1.171894	-3.132496	1.301069
H	-1.951905	-2.909364	-0.255858
H	-4.565636	-0.095680	0.105977
H	-0.052395	1.600475	-0.113966
H	-1.352464	0.290322	2.311813
H	0.117395	-0.283729	1.515555
H	-0.722266	-1.302463	2.689197
H	-4.889188	4.059993	1.047023
H	-5.942734	1.853752	0.712389
H	-2.910652	5.459525	1.077785
H	5.973175	-3.697336	0.301893
H	6.858090	-3.770911	-1.223503
H	5.473222	-4.831941	-0.956051
H	5.655933	-1.183412	-0.043652
H	6.535050	-1.290424	-1.570729
H	4.918682	-0.581229	-1.531473
H	4.407386	-3.964679	-3.111489
H	4.178938	-2.229581	-3.349073
H	5.804871	-2.916689	-3.364545
H	0.186202	-2.013909	-1.234406
H	0.931779	3.791706	0.203401
H	-0.480851	5.745161	0.802261
H	1.183527	-3.353564	1.325306

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	1.461017
N1	C10	1.449731
N1	C2	1.460577
C2	H24	1.096322
C2	H23	1.092489
C2	C3	1.508634
C3	C8	1.373744
C3	C4	1.427006
C4	C9	1.418520
C4	C5	1.424432
C5	C11	1.412804
C5	C13	1.415776
C6	C15	1.533139
C6	C14	1.531958
C6	C16	1.532380
C6	C20	1.466277
C7	H25	1.092691
C7	H26	1.093647
C7	C17	1.500484
C8	C12	1.406710
C8	H27	1.083576
C9	C18	1.368201
C9	H28	1.080715
C10	H31	1.091079
C10	H29	1.090388
C10	H30	1.097788
C11	H32	1.083330
C11	C12	1.366358
C12	H33	1.082367
C13	C19	1.366154
C13	H34	1.083382
C14	H35	1.090518
C14	H37	1.090601
C14	H36	1.091462
C15	H40	1.090561
C15	H39	1.091507
C15	H38	1.090478
C16	H41	1.090539
C16	H43	1.091570
C16	H42	1.090559
C17	H44	1.085402
C17	C21	1.336506
C18	H45	1.082149
C18	C19	1.409082
C19	H46	1.082072
C20	C22	1.207856
C21	C22	1.422681
C21	H47	1.086892

Solvation input


CPCM Dielectric	-0.02280473Eh
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	-870.02995392	Eh
Nuclear Repulsion	1609.84295652	Eh
Electronic Energy	-2479.87291045	Eh
One Electron Energy	-4372.13127718	Eh
Two Electron Energy	1892.25836673	Eh
Potential Energy	-1735.88894823	Eh
Kinetic Energy	865.85899431	Eh
Virial Ratio	2.00481713
Dispersion correction	-0.019890198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37547	-22.83576	0.53972
y	-14.64402	14.70912	0.06511
z	-4.94343	4.58657	-0.35686
μ [Debye]			1.65292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02995392	Eh
Final Single Point Energy	-870.04984412
CPCM Dielectric	-0.02280473	Eh
Nuclear Repulsion	1609.84295652	Eh
Dispersion correction	-0.019890198	Eh

Report data

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