terbinafine_CONF15_water

Title:	terbinafine_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465924
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_CONF15_water
N	2.388192	-1.293099	-0.311413
C	1.917206	-0.775104	1.020518
C	2.284525	0.658860	1.245952
C	1.517734	1.717198	0.672059
C	1.920464	3.058471	0.912984
C	-4.687390	-1.772946	-1.036306
C	1.673115	-2.562649	-0.688798
C	3.370329	0.954644	2.030593
C	0.364374	1.499089	-0.121521
C	3.859341	-1.481832	-0.343465
C	3.055538	3.314047	1.717279
C	3.761945	2.285199	2.270641
C	1.174586	4.121267	0.352753
C	-5.280642	-2.733458	-2.072589
C	-4.755610	-0.335035	-1.561690
C	-5.464853	-1.883163	0.279247
C	0.254478	-2.283585	-1.039312
C	-0.337382	2.548247	-0.650282
C	0.070121	3.874945	-0.414085
C	-3.286338	-2.129796	-0.794510
C	-0.773022	-2.705822	-0.297758
C	-2.128736	-2.405414	-0.591227
H	2.370846	-1.419598	1.772034
H	0.840509	-0.927494	1.064285
H	2.211154	-2.973703	-1.542504
H	1.771828	-3.248636	0.151943
H	3.939157	0.147061	2.474947
H	0.010736	0.494854	-0.314190
H	4.150864	-1.788005	-1.343531
H	4.130263	-2.248487	0.377058
H	4.349542	-0.545797	-0.095088
H	3.350954	4.341151	1.892944
H	4.623761	2.483554	2.893051
H	1.492705	5.138198	0.546448
H	-4.748086	-2.671755	-3.021995
H	-6.325831	-2.477384	-2.254347
H	-5.241713	-3.766247	-1.725493
H	-4.338496	0.370800	-0.842720
H	-4.210891	-0.227603	-2.499990
H	-5.795610	-0.057665	-1.741318
H	-5.060307	-1.211399	1.036914
H	-6.509663	-1.614696	0.114400
H	-5.435655	-2.899088	0.673924
H	0.079777	-1.697260	-1.935394
H	-1.215878	2.354716	-1.251570
H	-0.494467	4.694629	-0.837319
H	-0.582973	-3.293837	0.595536
H	2.161144	-0.596307	-1.027504

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	1.504722
N1	C10	1.483552
N1	H48	1.024625
N1	C7	1.505162
C2	H23	1.089008
C2	H24	1.088308
C2	C3	1.497330
C3	C4	1.427376
C3	C8	1.371904
C4	C9	1.416891
C4	C5	1.421003
C5	C11	1.414427
C5	C13	1.414117
C6	C20	1.465863
C6	C14	1.532453
C6	C16	1.532082
C6	C15	1.532407
C7	H25	1.089617
C7	H26	1.089572
C7	C17	1.487706
C8	C12	1.407609
C8	H27	1.083146
C9	C18	1.368496
C9	H28	1.081975
C10	H31	1.085426
C10	H29	1.085753
C10	H30	1.086422
C11	C12	1.365192
C11	H32	1.083084
C12	H33	1.081418
C13	H34	1.082989
C13	C19	1.366952
C14	H35	1.090319
C14	H36	1.091343
C14	H37	1.090250
C15	H38	1.090461
C15	H40	1.091238
C15	H39	1.090260
C16	H43	1.090287
C16	H41	1.090405
C16	H42	1.091273
C17	H44	1.085016
C17	C21	1.335643
C18	C19	1.407826
C18	H45	1.082015
C19	H46	1.081558
C20	C22	1.207200
C21	C22	1.419271
C21	H47	1.086211

Solvation input


CPCM Dielectric	-0.11026973Eh
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	-870.49952893	Eh
Nuclear Repulsion	1671.49984514	Eh
Electronic Energy	-2541.99937407	Eh
One Electron Energy	-4474.23069231	Eh
Two Electron Energy	1932.23131824	Eh
Potential Energy	-1736.71476233	Eh
Kinetic Energy	866.21523340	Eh
Virial Ratio	2.00494599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.64831	17.67955	4.03124
y	-13.11495	10.92278	-2.19216
z	-6.37159	5.89955	-0.47203
μ [Debye]			11.72518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49952893	Eh
Dispersion correction	-0.02155907	Eh
Final Single Point Energy	-870.52108801	Eh
CPCM Dielectric	-0.11026973	Eh
Nuclear Repulsion	1671.49984514	Eh

Report data

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