terbinafine_CONF4_octanol

Title:	terbinafine_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433455
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_CONF4_octanol
N	-3.282720	-0.939232	-0.745006
C	-3.418934	-0.124291	0.455033
C	-2.120460	0.419396	0.983539
C	-1.325303	1.319268	0.216074
C	-0.062519	1.731342	0.721102
C	3.920330	-0.883929	-0.293400
C	-2.386176	-2.073819	-0.578381
C	-1.675935	0.022255	2.217600
C	-1.737445	1.817742	-1.043666
C	-4.592331	-1.356434	-1.200477
C	0.365536	1.270477	1.987963
C	-0.433856	0.446824	2.727971
C	0.747277	2.595994	-0.052340
C	4.889104	-2.022831	0.043588
C	4.125922	0.278493	0.685817
C	4.161937	-0.397528	-1.726476
C	-0.946508	-1.701087	-0.734606
C	-0.936875	2.662127	-1.764585
C	0.322974	3.051425	-1.269679
C	2.540519	-1.365030	-0.178422
C	0.030513	-2.100885	0.082967
C	1.390863	-1.721293	-0.079148
H	-3.906677	-0.691672	1.264514
H	-4.094912	0.703004	0.215118
H	-2.546037	-2.608093	0.372081
H	-2.624296	-2.790732	-1.371304
H	-2.278777	-0.661016	2.804174
H	-2.695141	1.523282	-1.448148
H	-4.511224	-1.891691	-2.147381
H	-5.221601	-0.481385	-1.372227
H	-5.121854	-2.009409	-0.489732
H	1.330842	1.587218	2.365060
H	-0.112171	0.104306	3.703156
H	1.711942	2.896254	0.339541
H	5.920542	-1.673663	-0.034681
H	4.767319	-2.864595	-0.639457
H	4.735324	-2.388178	1.059898
H	3.460189	1.111532	0.455275
H	3.940458	-0.030025	1.715618
H	5.153190	0.643835	0.624419
H	3.480554	0.412908	-1.989564
H	5.183092	-0.024870	-1.829643
H	4.023106	-1.202779	-2.449197
H	-0.705034	-1.086188	-1.595973
H	-1.272996	3.034455	-2.723826
H	0.950698	3.712030	-1.853932
H	-0.207652	-2.704399	0.954544

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	1.447961
N1	C7	1.455625
N1	C2	1.456975
C2	H24	1.094953
C2	C3	1.503645
C2	H23	1.102304
C3	C8	1.370485
C3	C4	1.425148
C4	C9	1.416080
C4	C5	1.421085
C5	C11	1.414413
C5	C13	1.414781
C6	C20	1.465796
C6	C16	1.532536
C6	C14	1.532704
C6	C15	1.533740
C7	C17	1.495319
C7	H25	1.101990
C7	H26	1.095168
C8	H27	1.083673
C8	C12	1.408367
C9	C18	1.368803
C9	H28	1.080506
C10	H29	1.090736
C10	H31	1.100877
C10	H30	1.091416
C11	H32	1.083671
C11	C12	1.365666
C12	H33	1.082490
C13	C19	1.367247
C13	H34	1.083654
C14	H37	1.090877
C14	H35	1.091746
C14	H36	1.090848
C15	H38	1.091011
C15	H40	1.092027
C15	H39	1.090903
C16	H42	1.091913
C16	H43	1.090884
C16	H41	1.091011
C17	H44	1.085525
C17	C21	1.335228
C18	H45	1.082473
C18	C19	1.408440
C19	H46	1.082492
C20	C22	1.207679
C21	C22	1.421592
C21	H47	1.086553

Solvation input


CPCM Dielectric	-0.02044935Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.04142717	Eh
Nuclear Repulsion	1766.10590177	Eh
Electronic Energy	-2636.14732895	Eh
One Electron Energy	-4685.57479435	Eh
Two Electron Energy	2049.42746540	Eh
Potential Energy	-1735.90963497	Eh
Kinetic Energy	865.86820780	Eh
Virial Ratio	2.00481969
Dispersion correction	-0.025259061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94029	-9.27912	-0.33884
y	-7.07726	6.93317	-0.14409
z	-3.81433	3.92481	0.11048
μ [Debye]			0.97711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04142717	Eh
Final Single Point Energy	-870.06668624
CPCM Dielectric	-0.02044935	Eh
Nuclear Repulsion	1766.10590177	Eh
Dispersion correction	-0.025259061	Eh

Report data

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