terbinafine_CONF89_octanol

Title:	terbinafine_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433429
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_CONF89_octanol
N	-1.752483	-1.111824	0.211444
C	-2.975207	-0.370536	-0.045935
C	-3.019205	0.930893	0.709526
C	-2.086838	1.972623	0.427292
C	-2.139391	3.173509	1.186032
C	4.887206	-2.502646	-1.263517
C	-1.542373	-2.200693	-0.716512
C	-3.956718	1.121870	1.691457
C	-1.108141	1.866446	-0.591685
C	-1.657039	-1.552809	1.586267
C	-3.124122	3.321061	2.191827
C	-4.018395	2.318572	2.433640
C	-1.208566	4.205374	0.920526
C	5.334929	-3.633171	-0.329243
C	5.680919	-1.228374	-0.953556
C	5.120440	-2.913712	-2.721360
C	-0.099260	-2.515656	-0.957668
C	-0.227296	2.886127	-0.831833
C	-0.269692	4.066095	-0.063612
C	3.460249	-2.242496	-1.046930
C	0.920472	-1.731303	-0.598419
C	2.286564	-2.035203	-0.850943
H	-3.874300	-0.955619	0.206385
H	-3.032010	-0.170003	-1.119862
H	-2.061757	-3.123100	-0.407224
H	-1.986262	-1.940920	-1.684044
H	-4.665545	0.331518	1.909438
H	-1.047813	0.965990	-1.186299
H	-0.733030	-2.110352	1.740499
H	-2.493978	-2.202489	1.886707
H	-1.635672	-0.702213	2.268220
H	-3.158595	4.241284	2.762805
H	-4.773936	2.432572	3.200362
H	-1.252329	5.112365	1.511894
H	5.183778	-3.366654	0.717645
H	6.396995	-3.841274	-0.473807
H	4.782647	-4.553114	-0.526145
H	5.382054	-0.405746	-1.604675
H	5.535318	-0.910083	0.079660
H	6.747852	-1.405045	-1.103608
H	4.568289	-3.820128	-2.973540
H	4.811559	-2.127422	-3.411481
H	6.181469	-3.109587	-2.888935
H	0.096138	-3.442269	-1.488233
H	0.511897	2.784429	-1.616297
H	0.439816	4.860082	-0.257959
H	0.718826	-0.806441	-0.065996

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	1.446968
N1	C7	1.445989
N1	C2	1.452861
C2	C3	1.505448
C2	H23	1.101978
C2	H24	1.093965
C3	C4	1.426242
C3	C8	1.370982
C4	C5	1.421469
C4	C9	1.416840
C5	C13	1.414805
C5	C11	1.415306
C6	C20	1.466559
C6	C16	1.532540
C6	C14	1.533431
C6	C15	1.532914
C7	H25	1.102839
C7	H26	1.095736
C7	C17	1.496641
C8	C12	1.409516
C8	H27	1.083793
C9	H28	1.080753
C9	C18	1.368689
C10	H29	1.090153
C10	H31	1.090427
C10	H30	1.101279
C11	H32	1.083520
C11	C12	1.364984
C12	H33	1.082451
C13	H34	1.083635
C13	C19	1.367264
C14	H35	1.090804
C14	H36	1.091874
C14	H37	1.090908
C15	H38	1.090868
C15	H40	1.091822
C15	H39	1.090891
C16	H42	1.090837
C16	H43	1.091893
C16	H41	1.090897
C17	H44	1.085491
C17	C21	1.335711
C18	C19	1.408647
C18	H45	1.082651
C19	H46	1.082399
C20	C22	1.207857
C21	H47	1.086050
C21	C22	1.422087

Solvation input


CPCM Dielectric	-0.01835709Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.04378061	Eh
Nuclear Repulsion	1633.04150268	Eh
Electronic Energy	-2503.08528329	Eh
One Electron Energy	-4418.85189830	Eh
Two Electron Energy	1915.76661501	Eh
Potential Energy	-1735.89685827	Eh
Kinetic Energy	865.85307767	Eh
Virial Ratio	2.00483997
Dispersion correction	-0.020380825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40677	-19.75644	-0.34967
y	-17.24424	16.81288	-0.43136
z	-4.28443	4.24082	-0.04361
μ [Debye]			1.41577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04378061	Eh
Final Single Point Energy	-870.06416143
CPCM Dielectric	-0.01835709	Eh
Nuclear Repulsion	1633.04150268	Eh
Dispersion correction	-0.020380825	Eh

Report data

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