terbinafine_CONF206_octanol

Title:	terbinafine_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433479
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_CONF206_octanol
N	-2.413828	-1.540594	0.269459
C	-2.494301	-0.304054	-0.493896
C	-2.630619	0.914307	0.387789
C	-1.738524	2.025064	0.322241
C	-1.951484	3.133280	1.193206
C	4.532500	-2.327892	-1.518134
C	-1.272583	-1.608872	1.175037
C	-3.670909	0.947878	1.284981
C	-0.638593	2.094384	-0.572475
C	-2.487871	-2.688045	-0.609018
C	-3.036181	3.116816	2.096944
C	-3.881502	2.044032	2.138702
C	-1.071011	4.241103	1.145761
C	5.599099	-3.016869	-0.659635
C	4.900102	-0.853565	-1.718275
C	4.432888	-3.026623	-2.879381
C	0.073477	-1.507425	0.519848
C	0.193945	3.179482	-0.594986
C	-0.020806	4.268327	0.272910
C	3.236167	-2.411245	-0.838196
C	0.893395	-2.549013	0.349802
C	2.163478	-2.461650	-0.286027
H	-3.388058	-0.372461	-1.121530
H	-1.660232	-0.201915	-1.198140
H	-1.370388	-0.809962	1.915620
H	-1.342963	-2.550775	1.725415
H	-4.349207	0.104581	1.336679
H	-0.444123	1.282509	-1.259209
H	-2.460033	-3.609428	-0.024653
H	-1.681577	-2.742617	-1.354180
H	-3.434028	-2.674225	-1.153802
H	-3.188676	3.966733	2.751627
H	-4.716229	2.031348	2.828160
H	-1.247247	5.072699	1.818076
H	5.695411	-2.538769	0.316409
H	6.570584	-2.964787	-1.155698
H	5.361386	-4.069354	-0.497281
H	5.863214	-0.773219	-2.226505
H	4.156097	-0.336583	-2.326315
H	4.979975	-0.329577	-0.764596
H	5.391731	-2.971304	-3.399159
H	4.171403	-4.080172	-2.769192
H	3.679783	-2.557112	-3.514022
H	0.381552	-0.532532	0.154307
H	1.024905	3.202788	-1.288574
H	0.645704	5.120860	0.244904
H	0.600492	-3.529073	0.717313

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	1.455410
N1	C7	1.458483
N1	C10	1.447013
C2	H23	1.094260
C2	H24	1.096386
C2	C3	1.510084
C3	C8	1.374148
C3	C4	1.426153
C4	C9	1.419567
C4	C5	1.425509
C5	C13	1.415894
C5	C11	1.411942
C6	C20	1.466200
C6	C15	1.532589
C6	C14	1.532757
C6	C16	1.533343
C7	H25	1.093749
C7	H26	1.093184
C7	C17	1.500480
C8	H27	1.083472
C8	C12	1.405255
C9	H28	1.081001
C9	C18	1.367868
C10	H30	1.099252
C10	H31	1.091876
C10	H29	1.091423
C11	H32	1.083616
C11	C12	1.366447
C12	H33	1.082720
C13	H34	1.083798
C13	C19	1.365848
C14	H35	1.091108
C14	H37	1.091142
C14	H36	1.092050
C15	H40	1.091076
C15	H38	1.091942
C15	H39	1.091112
C16	H41	1.092067
C16	H43	1.091044
C16	H42	1.091092
C17	H44	1.085793
C17	C21	1.336446
C18	C19	1.408881
C18	H45	1.082637
C19	H46	1.082512
C20	C22	1.207515
C21	C22	1.423033
C21	H47	1.086910

Solvation input


CPCM Dielectric	-0.01842583Eh
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	-870.04093412	Eh
Nuclear Repulsion	1642.37962024	Eh
Electronic Energy	-2512.42055436	Eh
One Electron Energy	-4437.13534178	Eh
Two Electron Energy	1924.71478742	Eh
Potential Energy	-1735.88245765	Eh
Kinetic Energy	865.84152353	Eh
Virial Ratio	2.00485009
Dispersion correction	-0.020479289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10408	-17.73202	0.37206
y	-15.82609	15.81574	-0.01035
z	-9.77553	9.38053	-0.39499
μ [Debye]			1.37951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04093412	Eh
Final Single Point Energy	-870.06141341
CPCM Dielectric	-0.01842583	Eh
Nuclear Repulsion	1642.37962024	Eh
Dispersion correction	-0.020479289	Eh

Report data

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