terbinafine_CONF6_water

Title:	terbinafine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433361
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_CONF6_water
N	-3.284247	-1.141935	0.553389
C	-3.431418	-0.009967	-0.358422
C	-2.139702	0.647670	-0.756438
C	-1.325426	1.336803	0.188677
C	-0.071441	1.860831	-0.228587
C	3.938745	-0.928024	-0.017958
C	-2.372771	-2.160537	0.047576
C	-1.720499	0.562510	-2.059243
C	-1.711761	1.523702	1.538027
C	-4.598212	-1.707907	0.797398
C	0.332815	1.714928	-1.576063
C	-0.485012	1.093680	-2.476665
C	0.752092	2.527097	0.709492
C	4.768231	-1.323433	-1.243683
C	4.512084	-1.595848	1.235886
C	3.960188	0.595815	0.153043
C	-0.934395	-1.829462	0.283448
C	-0.897192	2.178960	2.421995
C	0.352810	2.680213	2.008285
C	2.551422	-1.359875	-0.214102
C	0.034049	-2.000277	-0.620131
C	1.397166	-1.674260	-0.381012
H	-4.089500	0.719045	0.123678
H	-3.946714	-0.321542	-1.280736
H	-2.587388	-3.081082	0.599973
H	-2.545140	-2.396870	-1.014322
H	-2.339493	0.045155	-2.782365
H	-2.665513	1.147598	1.878025
H	-5.261882	-0.943792	1.204255
H	-4.534706	-2.512237	1.530508
H	-5.075175	-2.112523	-0.107140
H	1.293986	2.111118	-1.881572
H	-0.182998	0.993102	-3.510924
H	1.705650	2.920355	0.378153
H	4.771351	-2.404219	-1.389739
H	5.801952	-0.997985	-1.113978
H	4.380507	-0.859025	-2.151194
H	5.541809	-1.270078	1.393185
H	3.935754	-1.332416	2.123540
H	4.513661	-2.682402	1.142184
H	4.986795	0.941329	0.288473
H	3.547536	1.098392	-0.723018
H	3.382807	0.904078	1.025443
H	-0.681253	-1.460556	1.272271
H	-1.214008	2.312991	3.448036
H	0.989719	3.191357	2.718336
H	-0.214545	-2.360597	-1.614562

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	1.451333
N1	C7	1.457459
N1	C2	1.460962
C2	H24	1.101486
C2	H23	1.094052
C2	C3	1.503141
C3	C8	1.371235
C3	C4	1.425199
C4	C9	1.415956
C4	C5	1.421687
C5	C11	1.414356
C5	C13	1.414959
C6	C20	1.466163
C6	C15	1.531937
C6	C14	1.531926
C6	C16	1.533554
C7	C17	1.494715
C7	H26	1.101450
C7	H25	1.094809
C8	C12	1.408123
C8	H27	1.083381
C9	H28	1.080137
C9	C18	1.369045
C10	H30	1.090151
C10	H29	1.090808
C10	H31	1.099726
C11	H32	1.083583
C11	C12	1.365970
C12	H33	1.082137
C13	C19	1.367382
C13	H34	1.083379
C14	H37	1.090679
C14	H36	1.091476
C14	H35	1.090615
C15	H38	1.091422
C15	H40	1.090588
C15	H39	1.090634
C16	H41	1.091624
C16	H42	1.091031
C16	H43	1.090631
C17	H44	1.085331
C17	C21	1.335484
C18	H45	1.082172
C18	C19	1.408870
C19	H46	1.082171
C20	C22	1.207892
C21	C22	1.421813
C21	H47	1.086519

Solvation input


CPCM Dielectric	-0.02392264Eh
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	-870.02852937	Eh
Nuclear Repulsion	1764.70184868	Eh
Electronic Energy	-2634.73037805	Eh
One Electron Energy	-4682.90874476	Eh
Two Electron Energy	2048.17836671	Eh
Potential Energy	-1735.90628868	Eh
Kinetic Energy	865.87775931	Eh
Virial Ratio	2.00479371
Dispersion correction	-0.025243886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02289	-9.35573	-0.33284
y	-7.93759	7.84417	-0.09342
z	1.24337	-1.48265	-0.23928
μ [Debye]			1.06867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02852937	Eh
Final Single Point Energy	-870.05377325
CPCM Dielectric	-0.02392264	Eh
Nuclear Repulsion	1764.70184868	Eh
Dispersion correction	-0.025243886	Eh

Report data

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