terbinafine_CONF133_water

Title:	terbinafine_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433420
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_CONF133_water
N	-2.315159	-1.702715	0.258693
C	-2.420487	-0.605693	-0.702131
C	-2.743730	0.761731	-0.132909
C	-1.745484	1.725082	0.204489
C	-2.135341	2.944195	0.829176
C	4.741121	-2.212062	-1.425792
C	-1.137537	-1.654813	1.107802
C	-4.062307	1.076748	0.096635
C	-0.369457	1.542425	-0.078573
C	-3.518648	-1.895680	1.040210
C	-3.503285	3.198807	1.074457
C	-4.449401	2.288689	0.697728
C	-1.148326	3.893465	1.187091
C	5.676772	-1.000485	-1.364167
C	4.373821	-2.511833	-2.883301
C	5.431263	-3.430973	-0.804205
C	0.121572	-1.960547	0.365083
C	0.562183	2.482381	0.268925
C	0.173279	3.669237	0.920253
C	3.515035	-1.914653	-0.680411
C	1.287468	-1.350214	0.596329
C	2.491804	-1.670597	-0.087399
H	-3.215257	-0.870581	-1.403122
H	-1.502821	-0.583128	-1.291965
H	-1.032693	-0.712746	1.666864
H	-1.264158	-2.434634	1.866568
H	-4.832317	0.371537	-0.192617
H	-0.039707	0.648834	-0.587116
H	-3.445762	-2.833036	1.593577
H	-4.383100	-1.973619	0.379687
H	-3.726715	-1.100973	1.768200
H	-3.787628	4.129295	1.550743
H	-5.499699	2.489822	0.863540
H	-1.462301	4.808417	1.675042
H	6.593002	-1.210086	-1.918964
H	5.952471	-0.764240	-0.335886
H	5.211697	-0.116918	-1.802559
H	3.706081	-3.371069	-2.954434
H	3.880231	-1.659009	-3.350556
H	5.275096	-2.735902	-3.456605
H	4.785787	-4.309419	-0.831961
H	6.342407	-3.664445	-1.358084
H	5.706826	-3.243940	0.234173
H	0.075368	-2.758855	-0.368752
H	1.606041	2.313577	0.037789
H	0.919593	4.401685	1.198291
H	1.340942	-0.550649	1.330186

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	1.447892
N1	C2	1.462099
N1	C7	1.452609
C2	H24	1.091111
C2	H23	1.092343
C2	C3	1.516030
C3	C4	1.427718
C3	C8	1.374981
C4	C5	1.424240
C4	C9	1.416664
C5	C11	1.412891
C5	C13	1.415421
C6	C15	1.532679
C6	C20	1.465378
C6	C16	1.532452
C6	C14	1.532044
C7	H26	1.095390
C7	H25	1.100469
C7	C17	1.493473
C8	H27	1.083469
C8	C12	1.407109
C9	H28	1.079748
C9	C18	1.368293
C10	H31	1.097643
C10	H29	1.090946
C10	H30	1.090707
C11	H32	1.083285
C11	C12	1.365787
C12	H33	1.082162
C13	H34	1.083427
C13	C19	1.366792
C14	H36	1.090497
C14	H35	1.091426
C14	H37	1.090492
C15	H38	1.090515
C15	H40	1.091412
C15	H39	1.090535
C16	H41	1.090448
C16	H43	1.090479
C16	H42	1.091547
C17	H44	1.085331
C17	C21	1.336149
C18	H45	1.082385
C18	C19	1.408581
C19	H46	1.082021
C20	C22	1.207571
C21	C22	1.421462
C21	H47	1.086605

Solvation input


CPCM Dielectric	-0.02018777Eh
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	-870.02857035	Eh
Nuclear Repulsion	1658.05403682	Eh
Electronic Energy	-2528.08260717	Eh
One Electron Energy	-4468.58558057	Eh
Two Electron Energy	1940.50297340	Eh
Potential Energy	-1735.90245027	Eh
Kinetic Energy	865.87387993	Eh
Virial Ratio	2.00479826
Dispersion correction	-0.021548617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23904	-16.34243	-0.10339
y	-14.83408	14.91748	0.08339
z	-5.38673	5.49005	0.10332
μ [Debye]			0.42774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02857035	Eh
Final Single Point Energy	-870.05011896
CPCM Dielectric	-0.02018777	Eh
Nuclear Repulsion	1658.05403682	Eh
Dispersion correction	-0.021548617	Eh

Report data

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