terbinafine_CONF77_octanol

Title:	terbinafine_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433437
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_CONF77_octanol
N	-3.011353	-1.658384	0.415073
C	-2.421728	-0.718522	1.358321
C	-2.353764	0.687707	0.812732
C	-1.144382	1.443214	0.768269
C	-1.165502	2.743922	0.186518
C	4.131097	-1.568970	-0.725769
C	-2.309660	-1.729068	-0.860623
C	-3.509726	1.251394	0.329522
C	0.097343	0.964686	1.261559
C	-3.187316	-2.955771	1.032609
C	-2.379650	3.274688	-0.301390
C	-3.531598	2.543746	-0.223085
C	0.034411	3.490625	0.096308
C	4.413367	-1.587565	0.781407
C	4.827156	-0.364188	-1.368126
C	4.638723	-2.865864	-1.365308
C	-0.840906	-2.013452	-0.759443
C	1.239352	1.710329	1.161700
C	1.213543	2.987416	0.567230
C	2.685087	-1.458505	-0.936872
C	0.089309	-1.177047	-1.228394
C	1.490203	-1.366569	-1.084232
H	-1.438529	-1.058246	1.704674
H	-3.057422	-0.714797	2.249345
H	-2.799108	-2.506697	-1.454983
H	-2.455757	-0.791499	-1.403274
H	-4.429433	0.680082	0.363456
H	0.158459	-0.008982	1.725822
H	-2.255905	-3.427140	1.378497
H	-3.665034	-3.640704	0.330376
H	-3.843888	-2.865861	1.900292
H	-2.382344	4.267039	-0.736537
H	-4.464727	2.952429	-0.589293
H	0.001281	4.473216	-0.359531
H	4.065550	-0.671451	1.261374
H	5.486835	-1.674202	0.961060
H	3.921426	-2.430646	1.268352
H	5.906296	-0.429856	-1.216213
H	4.641300	-0.323009	-2.442210
H	4.482706	0.573753	-0.929987
H	5.715213	-2.962794	-1.211123
H	4.155672	-3.740353	-0.927262
H	4.450679	-2.879513	-2.439721
H	-0.532051	-2.923091	-0.252592
H	2.172397	1.313491	1.541471
H	2.126432	3.563298	0.486038
H	-0.220438	-0.264820	-1.732079

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	1.456267
N1	C10	1.447593
N1	C7	1.457659
C2	H24	1.094552
C2	C3	1.509890
C2	H23	1.096382
C3	C4	1.426665
C3	C8	1.373857
C4	C5	1.425034
C4	C9	1.419227
C5	C11	1.412063
C5	C13	1.416155
C6	C20	1.465507
C6	C14	1.533493
C6	C16	1.532524
C6	C15	1.532521
C7	C17	1.499450
C7	H26	1.093092
C7	H25	1.094317
C8	H27	1.083240
C8	C12	1.405712
C9	H28	1.080419
C9	C18	1.367531
C10	H30	1.091091
C10	H31	1.091808
C10	H29	1.099706
C11	H32	1.083568
C11	C12	1.366526
C12	H33	1.082525
C13	H34	1.083684
C13	C19	1.365774
C14	H35	1.091151
C14	H36	1.091840
C14	H37	1.090829
C15	H39	1.090823
C15	H38	1.091757
C15	H40	1.091029
C16	H43	1.090830
C16	H41	1.091787
C16	H42	1.090850
C17	H44	1.086155
C17	C21	1.335960
C18	C19	1.408905
C18	H45	1.082719
C19	H46	1.082404
C20	C22	1.207441
C21	C22	1.420987
C21	H47	1.087106

Solvation input


CPCM Dielectric	-0.01871216Eh
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	-870.03998830	Eh
Nuclear Repulsion	1718.24081434	Eh
Electronic Energy	-2588.28080265	Eh
One Electron Energy	-4589.23234884	Eh
Two Electron Energy	2000.95154619	Eh
Potential Energy	-1735.89848006	Eh
Kinetic Energy	865.85849176	Eh
Virial Ratio	2.00482931
Dispersion correction	-0.023481043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91964	-14.49942	0.42021
y	-14.59812	14.23363	-0.36449
z	-0.43425	0.67640	0.24215
μ [Debye]			1.54208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0399883	Eh
Final Single Point Energy	-870.06346935
CPCM Dielectric	-0.01871216	Eh
Nuclear Repulsion	1718.24081434	Eh
Dispersion correction	-0.023481043	Eh

Report data

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