terbinafine_CONF33_water

Title:	terbinafine_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433374
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_CONF33_water
N	-1.739380	-0.740553	-0.541511
C	-3.006556	-0.263955	0.001066
C	-2.865253	0.911683	0.928826
C	-2.449920	2.190958	0.455089
C	-2.294700	3.256674	1.383008
C	5.053226	-2.959722	-1.319625
C	-0.839736	-1.203644	0.503814
C	-3.129935	0.750912	2.265416
C	-2.189967	2.452345	-0.912330
C	-1.996564	-1.797845	-1.499930
C	-2.569196	3.036260	2.753161
C	-2.986536	1.809795	3.183836
C	-1.867009	4.524301	0.922224
C	5.453269	-4.438034	-1.302223
C	6.020102	-2.151200	-0.447655
C	5.086550	-2.427831	-2.756519
C	0.543780	-1.404547	-0.015769
C	-1.779572	3.689737	-1.329015
C	-1.607479	4.737537	-0.402927
C	3.692167	-2.821364	-0.791076
C	1.243821	-2.533457	0.126156
C	2.570948	-2.690131	-0.361806
H	-3.538386	-1.066041	0.537076
H	-3.644166	0.006800	-0.845273
H	-0.792508	-0.437455	1.282740
H	-1.203555	-2.122486	0.991937
H	-3.445858	-0.220231	2.627197
H	-2.313178	1.663705	-1.640553
H	-2.497150	-2.671153	-1.054417
H	-1.066676	-2.144225	-1.951305
H	-2.631189	-1.425313	-2.305227
H	-2.445851	3.855022	3.451697
H	-3.200031	1.640217	4.230967
H	-1.745238	5.325417	1.641242
H	6.466265	-4.553426	-1.691657
H	4.784497	-5.037779	-1.920525
H	5.433920	-4.842338	-0.289670
H	5.757775	-1.092646	-0.441482
H	6.018635	-2.507600	0.582946
H	7.036353	-2.244355	-0.834990
H	4.804422	-1.375128	-2.796456
H	6.094419	-2.521906	-3.164864
H	4.407821	-2.985760	-3.402470
H	0.998833	-0.557931	-0.520732
H	-1.586923	3.867018	-2.378806
H	-1.276891	5.709702	-0.744591
H	0.792806	-3.389838	0.620348

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	1.458517
N1	C10	1.450027
N1	C7	1.454825
C2	C3	1.504271
C2	H23	1.101586
C2	H24	1.093684
C3	C8	1.371997
C3	C4	1.425999
C4	C9	1.416239
C4	C5	1.421576
C5	C13	1.414963
C5	C11	1.414655
C6	C14	1.531582
C6	C20	1.466625
C6	C15	1.532608
C6	C16	1.532541
C7	H25	1.093619
C7	H26	1.102225
C7	C17	1.491457
C8	H27	1.083426
C8	C12	1.409004
C9	H28	1.080483
C9	C18	1.368645
C10	H29	1.100788
C10	H31	1.090886
C10	H30	1.090142
C11	H32	1.083299
C11	C12	1.365236
C12	H33	1.082044
C13	H34	1.083329
C13	C19	1.367059
C14	H37	1.090458
C14	H35	1.091391
C14	H36	1.090526
C15	H39	1.090487
C15	H38	1.090592
C15	H40	1.091546
C16	H41	1.090585
C16	H42	1.091511
C16	H43	1.090509
C17	H44	1.085735
C17	C21	1.335903
C18	C19	1.408950
C18	H45	1.081944
C19	H46	1.082186
C20	C22	1.207736
C21	C22	1.422645
C21	H47	1.086751

Solvation input


CPCM Dielectric	-0.02142086Eh
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	-870.03153549	Eh
Nuclear Repulsion	1605.08655045	Eh
Electronic Energy	-2475.11808594	Eh
One Electron Energy	-4362.88115078	Eh
Two Electron Energy	1887.76306484	Eh
Potential Energy	-1735.90236401	Eh
Kinetic Energy	865.87082851	Eh
Virial Ratio	2.00480523
Dispersion correction	-0.019378169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04900	-20.19396	-0.14496
y	-18.14224	17.87377	-0.26848
z	-9.31508	9.37120	0.05612
μ [Debye]			0.78853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03153549	Eh
Final Single Point Energy	-870.05091366
CPCM Dielectric	-0.02142086	Eh
Nuclear Repulsion	1605.08655045	Eh
Dispersion correction	-0.019378169	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License