terbinafine_CONF49_water

Title:	terbinafine_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433363
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_CONF49_water
N	-1.637760	-0.553383	-0.953880
C	-1.913226	-0.324906	0.460767
C	-1.775026	1.115273	0.872814
C	-2.708262	2.105311	0.445325
C	-2.512904	3.458011	0.837101
C	4.933460	-3.600168	0.011559
C	-0.314444	-0.112168	-1.377709
C	-0.724001	1.491630	1.670499
C	-3.840548	1.796705	-0.347425
C	-1.872780	-1.944340	-1.286402
C	-1.405518	3.796596	1.649717
C	-0.533042	2.831258	2.063445
C	-3.432804	4.445425	0.412068
C	6.198195	-2.805946	-0.334449
C	4.989851	-4.980833	-0.651658
C	4.821043	-3.759298	1.531071
C	0.845912	-0.828806	-0.755825
C	-4.715912	2.772486	-0.740479
C	-4.508789	4.114172	-0.363752
C	3.762401	-2.874656	-0.488941
C	1.687764	-1.587147	-1.464508
C	2.802009	-2.280166	-0.916764
H	-1.268911	-0.933820	1.111977
H	-2.933381	-0.669931	0.651933
H	-0.259551	-0.219874	-2.463863
H	-0.226513	0.957774	-1.170915
H	-0.016658	0.740319	2.001580
H	-4.020900	0.774820	-0.647856
H	-2.919912	-2.194475	-1.108344
H	-1.261974	-2.654372	-0.712154
H	-1.669926	-2.113525	-2.344779
H	-1.264910	4.830653	1.940442
H	0.311242	3.088242	2.689630
H	-3.269862	5.472946	0.714447
H	6.302334	-2.675349	-1.412082
H	7.080247	-3.336813	0.028327
H	6.184778	-1.818401	0.127860
H	5.861934	-5.530642	-0.293250
H	4.101568	-5.569047	-0.418665
H	5.066243	-4.896804	-1.736195
H	5.688329	-4.301142	1.912329
H	4.783478	-2.790294	2.030084
H	3.926417	-4.318390	1.807635
H	0.996081	-0.723276	0.314415
H	-5.573768	2.512921	-1.347003
H	-5.205671	4.876962	-0.685231
H	1.535676	-1.691446	-2.536050

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	C7	1.457898
N1	C10	1.449333
N1	C2	1.459215
C2	C3	1.504326
C2	H24	1.093756
C2	H23	1.099997
C3	C8	1.372079
C3	C4	1.426132
C4	C9	1.416249
C4	C5	1.421777
C5	C11	1.414669
C5	C13	1.414869
C6	C16	1.531952
C6	C15	1.532734
C6	C20	1.465690
C6	C14	1.532992
C7	H26	1.093285
C7	H25	1.092861
C7	C17	1.498912
C8	C12	1.409069
C8	H27	1.083705
C9	C18	1.368540
C9	H28	1.080294
C10	H31	1.090842
C10	H29	1.091218
C10	H30	1.098631
C11	H32	1.083312
C11	C12	1.365380
C12	H33	1.082111
C13	C19	1.367249
C13	H34	1.083412
C14	H36	1.091532
C14	H37	1.090484
C14	H35	1.090501
C15	H38	1.091455
C15	H40	1.090466
C15	H39	1.090563
C16	H42	1.090593
C16	H43	1.090609
C16	H41	1.091392
C17	H44	1.085864
C17	C21	1.336423
C18	C19	1.408881
C18	H45	1.082203
C19	H46	1.082054
C20	C22	1.207809
C21	C22	1.421914
C21	H47	1.087295

Solvation input


CPCM Dielectric	-0.02205639Eh
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	-870.03045800	Eh
Nuclear Repulsion	1612.57582284	Eh
Electronic Energy	-2482.60628084	Eh
One Electron Energy	-4377.68130648	Eh
Two Electron Energy	1895.07502564	Eh
Potential Energy	-1735.89959242	Eh
Kinetic Energy	865.86913442	Eh
Virial Ratio	2.00480595
Dispersion correction	-0.020058587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85586	-20.47482	0.38104
y	-21.98238	21.60187	-0.38051
z	-1.44027	1.74281	0.30254
μ [Debye]			1.56999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.030458	Eh
Final Single Point Energy	-870.05051658
CPCM Dielectric	-0.02205639	Eh
Nuclear Repulsion	1612.57582284	Eh
Dispersion correction	-0.020058587	Eh

Report data

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