naftifine_CONF100_octanol

Title:	naftifine_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF100_octanol
N	-1.492875	-1.229947	-0.186942
C	-2.695926	-0.416851	-0.172730
C	-2.592085	0.768922	-1.095365
C	-1.641288	1.805344	-0.855029
C	-1.554441	2.890510	-1.769088
C	-1.433233	-2.187514	0.896055
C	-3.412487	0.856834	-2.190201
C	-1.265495	-1.858755	-1.469247
C	-0.779515	1.807984	0.269806
C	-2.421451	2.933257	-2.886785
C	-3.336191	1.940234	-3.088402
C	-0.605888	3.916042	-1.543924
C	-0.039214	-2.487034	1.360223
C	0.122590	2.818982	0.465452
C	0.218231	3.882197	-0.453649
C	1.034315	-1.760031	1.049091
C	2.407953	-1.974260	1.513619
C	3.346620	-0.959747	1.306734
C	2.833583	-3.141393	2.156752
C	4.658154	-1.094143	1.737903
C	4.143632	-3.277509	2.585901
C	5.062958	-2.254752	2.381531
H	-2.858054	-0.066953	0.850905
H	-3.592325	-0.997270	-0.445443
H	-1.939041	-3.134551	0.644195
H	-1.989101	-1.794475	1.754518
H	-4.134822	0.070573	-2.376203
H	-0.356770	-2.460588	-1.437006
H	-1.127520	-1.112501	-2.252342
H	-2.092648	-2.518091	-1.777489
H	-0.827840	0.998830	0.984665
H	-2.350136	3.766220	-3.576089
H	-4.002505	1.974579	-3.940727
H	-0.543607	4.733577	-2.252543
H	0.043486	-3.340951	2.026647
H	0.768812	2.802129	1.333926
H	0.941940	4.670567	-0.291262
H	0.893460	-0.900188	0.400852
H	3.038838	-0.049179	0.805224
H	2.141186	-3.958676	2.316891
H	5.364163	-0.290747	1.569575
H	4.452236	-4.190813	3.078996
H	6.086543	-2.366462	2.715405

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	1.452122
N1	C8	1.446170
N1	C6	1.446850
C2	H23	1.093866
C2	H24	1.102175
C2	C3	1.506020
C3	C4	1.426866
C3	C7	1.370932
C4	C5	1.421489
C4	C9	1.417009
C5	C12	1.414980
C5	C10	1.415196
C6	H25	1.102794
C6	H26	1.095640
C6	C13	1.499484
C7	H27	1.083776
C7	C11	1.409376
C8	H29	1.090491
C8	H30	1.101780
C8	H28	1.090424
C9	H31	1.080782
C9	C14	1.369010
C10	C11	1.365098
C10	H32	1.083537
C11	H33	1.082410
C12	C15	1.367120
C12	H34	1.083690
C13	C16	1.333342
C13	H35	1.086340
C14	C15	1.408659
C14	H36	1.082651
C15	H37	1.082429
C16	H38	1.085994
C16	C17	1.465797
C17	C19	1.398921
C17	C18	1.397546
C18	H39	1.084148
C18	C20	1.387116
C19	H40	1.083056
C19	C21	1.385253
C20	H41	1.082695
C20	C22	1.387493
C21	C22	1.390309
C21	H42	1.082822
C22	H43	1.082440

Solvation input


CPCM Dielectric	-0.01777034Eh
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	-867.68251802	Eh
Nuclear Repulsion	1625.62774394	Eh
Electronic Energy	-2493.31026196	Eh
One Electron Energy	-4401.63876735	Eh
Two Electron Energy	1908.32850540	Eh
Potential Energy	-1731.29503811	Eh
Kinetic Energy	863.61252009	Eh
Virial Ratio	2.00471276
Dispersion correction	-0.019368540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07428	1.51571	-0.55857
y	-7.74005	7.38219	-0.35785
z	0.13024	-0.11346	0.01678
μ [Debye]			1.68669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68251802	Eh
Final Single Point Energy	-867.70188656
CPCM Dielectric	-0.01777034	Eh
Nuclear Repulsion	1625.62774394	Eh
Dispersion correction	-0.019368540	Eh

Report data

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