terbinafine_CONF188_water

Title:	terbinafine_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433403
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_CONF188_water
N	-1.661336	-1.196590	-0.013962
C	-2.909571	-0.441534	-0.092725
C	-2.970734	0.848445	0.700303
C	-2.656856	2.123812	0.138568
C	-2.669430	3.274335	0.978677
C	5.181635	-3.413134	-0.863232
C	-0.538601	-0.493313	-0.612068
C	-3.322484	0.782918	2.027616
C	-2.354258	2.315574	-1.233887
C	-1.350849	-1.636468	1.331449
C	-3.009417	3.142912	2.344121
C	-3.341919	1.920914	2.855084
C	-2.350869	4.542396	0.436240
C	5.844920	-3.655509	0.497105
C	6.176579	-2.728009	-1.806282
C	4.732010	-4.748392	-1.466892
C	0.652634	-1.376732	-0.780097
C	-2.061554	3.556063	-1.732490
C	-2.049747	4.684383	-0.889098
C	4.006111	-2.556724	-0.680940
C	1.873346	-1.055627	-0.342487
C	3.021044	-1.874386	-0.531791
H	-3.704966	-1.096858	0.268702
H	-3.126317	-0.264219	-1.146786
H	-0.847042	-0.157204	-1.606570
H	-0.245454	0.406438	-0.049905
H	-3.597313	-0.174302	2.454536
H	-2.362115	1.474381	-1.912516
H	-2.216692	-2.135363	1.768062
H	-1.047495	-0.830215	2.012766
H	-0.538435	-2.364041	1.309185
H	-3.014385	4.026065	2.971424
H	-3.619508	1.819317	3.896116
H	-2.356004	5.403447	1.093887
H	6.178049	-2.720499	0.948975
H	6.716907	-4.300615	0.374851
H	5.160103	-4.143011	1.191994
H	7.050747	-3.366170	-1.948375
H	5.733887	-2.541010	-2.785227
H	6.518135	-1.775341	-1.399814
H	5.593228	-5.404667	-1.603849
H	4.019938	-5.257504	-0.816383
H	4.259709	-4.604179	-2.439405
H	0.502730	-2.310188	-1.314346
H	-1.839139	3.671955	-2.785274
H	-1.810409	5.658592	-1.294884
H	2.019734	-0.126484	0.202038

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	1.460960
N1	C10	1.449147
N1	C7	1.453569
C2	C3	1.515480
C2	H24	1.090626
C2	H23	1.092123
C3	C8	1.374693
C3	C4	1.428505
C4	C5	1.424656
C4	C9	1.418440
C5	C13	1.415520
C5	C11	1.413259
C6	C20	1.465785
C6	C14	1.532713
C6	C16	1.532802
C6	C15	1.532532
C7	H26	1.100688
C7	C17	1.492549
C7	H25	1.094139
C8	C12	1.407166
C8	H27	1.083541
C9	C18	1.368610
C9	H28	1.080835
C10	H30	1.098299
C10	H29	1.090510
C10	H31	1.090814
C11	C12	1.365621
C11	H32	1.083279
C12	H33	1.082185
C13	H34	1.083483
C13	C19	1.366512
C14	H35	1.090599
C14	H36	1.091544
C14	H37	1.090644
C15	H38	1.091609
C15	H40	1.090620
C15	H39	1.090540
C16	H41	1.091398
C16	H43	1.090709
C16	H42	1.090598
C17	H44	1.085925
C17	C21	1.335945
C18	C19	1.408743
C18	H45	1.082245
C19	H46	1.082141
C20	C22	1.207554
C21	H47	1.086850
C21	C22	1.422467

Solvation input


CPCM Dielectric	-0.02203161Eh
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	-870.03041581	Eh
Nuclear Repulsion	1606.67383147	Eh
Electronic Energy	-2476.70424728	Eh
One Electron Energy	-4365.77343322	Eh
Two Electron Energy	1889.06918593	Eh
Potential Energy	-1735.89190472	Eh
Kinetic Energy	865.86148891	Eh
Virial Ratio	2.00481477
Dispersion correction	-0.020104304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.03734	-22.00206	0.03528
y	-19.85631	19.94938	0.09307
z	-2.48987	2.63520	0.14533
μ [Debye]			0.44773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03041581	Eh
Final Single Point Energy	-870.05052011
CPCM Dielectric	-0.02203161	Eh
Nuclear Repulsion	1606.67383147	Eh
Dispersion correction	-0.020104304	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License