terbinafine_CONF82_water

Title:	terbinafine_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433349
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_CONF82_water
N	-2.902769	-1.707660	0.565682
C	-2.370464	-0.676167	1.450254
C	-2.413078	0.705235	0.843980
C	-1.248371	1.513667	0.679272
C	-1.376373	2.790914	0.060186
C	4.244499	-1.663772	-0.725336
C	-2.193857	-1.794243	-0.707206
C	-3.627993	1.200535	0.434567
C	0.048270	1.114275	1.096193
C	-2.931837	-2.980004	1.262212
C	-2.647070	3.246729	-0.353251
C	-3.753319	2.468126	-0.160238
C	-0.225821	3.592012	-0.139480
C	4.853227	-0.270799	-0.529640
C	4.846936	-2.322502	-1.970768
C	4.525120	-2.531537	0.506125
C	-0.720533	-2.049638	-0.610141
C	1.141570	1.909117	0.888350
C	1.008171	3.162829	0.258722
C	2.795236	-1.526753	-0.894435
C	0.194136	-1.226422	-1.129963
C	1.598044	-1.414298	-1.008622
H	-1.360335	-0.926042	1.794405
H	-2.990282	-0.675847	2.351271
H	-2.663342	-2.598263	-1.281943
H	-2.363314	-0.874913	-1.272775
H	-4.518719	0.600504	0.569981
H	0.190916	0.161360	1.584252
H	-3.588601	-2.910177	2.130593
H	-1.952431	-3.321198	1.623668
H	-3.334241	-3.753399	0.606996
H	-2.729902	4.221612	-0.818296
H	-4.730067	2.819181	-0.466581
H	-0.344286	4.557068	-0.617398
H	4.668152	0.367374	-1.394244
H	5.933204	-0.352184	-0.394741
H	4.438863	0.222408	0.350969
H	4.667261	-1.722726	-2.863580
H	5.926167	-2.429547	-1.848192
H	4.426756	-3.314804	-2.138235
H	4.096158	-3.528026	0.394957
H	5.601841	-2.641781	0.646163
H	4.111580	-2.082789	1.409983
H	-0.392270	-2.937127	-0.077850
H	2.118561	1.570379	1.208875
H	1.881120	3.781640	0.097868
H	-0.129683	-0.337150	-1.664434

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	1.459381
N1	C10	1.450813
N1	C7	1.459554
C2	H24	1.093621
C2	C3	1.509190
C2	H23	1.096010
C3	C4	1.427317
C3	C8	1.374394
C4	C5	1.425136
C4	C9	1.419371
C5	C13	1.416119
C5	C11	1.411867
C6	C20	1.465514
C6	C16	1.532403
C6	C15	1.532304
C6	C14	1.532717
C7	C17	1.498443
C7	H26	1.092589
C7	H25	1.094160
C8	H27	1.082482
C8	C12	1.405805
C9	C18	1.367581
C9	H28	1.080091
C10	H30	1.098317
C10	H29	1.091009
C10	H31	1.090586
C11	H32	1.083294
C11	C12	1.366479
C12	H33	1.082184
C13	C19	1.365833
C13	H34	1.083408
C14	H35	1.090439
C14	H36	1.091408
C14	H37	1.091065
C15	H38	1.090471
C15	H39	1.091432
C15	H40	1.090532
C16	H42	1.091372
C16	H43	1.090573
C16	H41	1.090576
C17	H44	1.085692
C17	C21	1.335859
C18	C19	1.409262
C18	H45	1.082585
C19	H46	1.082054
C20	C22	1.207871
C21	H47	1.086887
C21	C22	1.421611

Solvation input


CPCM Dielectric	-0.02131426Eh
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	-870.02806960	Eh
Nuclear Repulsion	1707.82420611	Eh
Electronic Energy	-2577.85227571	Eh
One Electron Energy	-4568.43197628	Eh
Two Electron Energy	1990.57970056	Eh
Potential Energy	-1735.89786301	Eh
Kinetic Energy	865.86979340	Eh
Virial Ratio	2.00480243
Dispersion correction	-0.023052091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.10634	-15.60888	0.49745
y	-15.02572	14.67024	-0.35547
z	0.03115	0.23942	0.27057
μ [Debye]			1.69945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0280696	Eh
Final Single Point Energy	-870.0511217
CPCM Dielectric	-0.02131426	Eh
Nuclear Repulsion	1707.82420611	Eh
Dispersion correction	-0.023052091	Eh

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