terbinafine_CONF21_octanol

Title:	terbinafine_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465885
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF21_octanol
N	2.425709	-1.323426	-0.309726
C	1.978212	-0.802632	1.031698
C	2.293516	0.649042	1.226615
C	1.466479	1.667729	0.664689
C	1.826795	3.027589	0.872319
C	-4.622051	-1.686073	-1.024003
C	1.711634	-2.599878	-0.669346
C	3.388023	0.998560	1.977020
C	0.293866	1.396605	-0.082331
C	3.896026	-1.497965	-0.375394
C	2.969773	3.338388	1.645075
C	3.729902	2.346190	2.194420
C	1.029698	4.053397	0.313649
C	-5.157230	-2.457561	-2.235659
C	-4.654976	-0.179374	-1.308569
C	-5.469107	-2.001142	0.213415
C	0.294527	-2.323464	-1.026335
C	-0.461150	2.411653	-0.605445
C	-0.088660	3.755548	-0.414043
C	-3.236380	-2.086875	-0.772610
C	-0.736510	-2.707991	-0.269275
C	-2.086933	-2.391735	-0.566886
H	2.481933	-1.417664	1.776388
H	0.910831	-0.998957	1.113838
H	2.251431	-3.027256	-1.514163
H	1.808204	-3.272942	0.182139
H	4.002290	0.221672	2.416493
H	-0.035818	0.377713	-0.239023
H	4.171184	-1.783711	-1.386920
H	4.190950	-2.275635	0.324585
H	4.384917	-0.562578	-0.120155
H	3.227270	4.379042	1.801773
H	4.596449	2.586646	2.795861
H	1.320126	5.084439	0.476176
H	-4.570142	-2.250626	-3.131408
H	-6.189647	-2.164132	-2.434296
H	-5.141612	-3.534193	-2.061552
H	-4.274309	0.393679	-0.461823
H	-4.057118	0.074228	-2.185132
H	-5.681132	0.141617	-1.496935
H	-5.462824	-3.068099	0.440092
H	-5.104797	-1.466185	1.091589
H	-6.504338	-1.700149	0.042417
H	0.121643	-1.766120	-1.941442
H	-1.356475	2.178087	-1.167403
H	-0.692419	4.547520	-0.837630
H	-0.555885	-3.273120	0.641332
H	2.176043	-0.629668	-1.021524

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.506950
N1	C10	1.482096
N1	H48	1.024836
N1	C7	1.506174
C2	H23	1.089294
C2	H24	1.088390
C2	C3	1.498255
C3	C4	1.427401
C3	C8	1.372303
C4	C5	1.422026
C4	C9	1.416534
C5	C11	1.414265
C5	C13	1.414128
C6	C15	1.533690
C6	C14	1.532880
C6	C20	1.464215
C6	C16	1.532311
C7	C17	1.487292
C7	H25	1.089839
C7	H26	1.089664
C8	C12	1.407214
C8	H27	1.083520
C9	C18	1.368948
C9	H28	1.082305
C10	H31	1.085868
C10	H29	1.086530
C10	H30	1.087070
C11	C12	1.365296
C11	H32	1.083430
C12	H33	1.081875
C13	H34	1.083426
C13	C19	1.367104
C14	H35	1.090807
C14	H36	1.091532
C14	H37	1.090731
C15	H39	1.090922
C15	H40	1.091565
C15	H38	1.090998
C16	H41	1.090788
C16	H43	1.091577
C16	H42	1.090913
C17	H44	1.085330
C17	C21	1.335679
C18	C19	1.407635
C18	H45	1.082570
C19	H46	1.082206
C20	C22	1.206851
C21	C22	1.418532
C21	H47	1.086831

Solvation input


CPCM Dielectric	-0.09720508Eh
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	-870.50774150	Eh
Nuclear Repulsion	1678.09614842	Eh
Electronic Energy	-2548.60388993	Eh
One Electron Energy	-4487.50921583	Eh
Two Electron Energy	1938.90532590	Eh
Potential Energy	-1736.70496762	Eh
Kinetic Energy	866.19722612	Eh
Virial Ratio	2.00497637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12619	17.06605	3.93986
y	-12.65608	10.56322	-2.09286
z	-6.32075	5.88461	-0.43615
μ [Debye]			11.39360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.5077415	Eh
Dispersion correction	-0.02185855	Eh
Final Single Point Energy	-870.52960006	Eh
CPCM Dielectric	-0.09720508	Eh
Nuclear Repulsion	1678.09614842	Eh

Report data

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