naftifine_CONF162_octanol

Title:	naftifine_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436055
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_CONF162_octanol
N	-1.293241	-1.222258	-0.304758
C	-0.843199	0.051518	-0.826566
C	-1.966682	1.039327	-1.050713
C	-1.677073	2.425744	-1.227980
C	-2.746342	3.336700	-1.452825
C	-0.409981	-2.330969	-0.643798
C	-3.269424	0.619072	-1.125176
C	-1.576453	-1.153896	1.113265
C	-0.358830	2.944556	-1.198289
C	-4.074184	2.854808	-1.510705
C	-4.325731	1.522583	-1.354186
C	-2.465596	4.712673	-1.619626
C	0.979062	-2.248837	-0.074994
C	-0.117925	4.281846	-1.364800
C	-1.181491	5.179564	-1.574184
C	1.419113	-3.041895	0.903583
C	2.745577	-3.025233	1.527615
C	2.961393	-3.803458	2.667600
C	3.813229	-2.265458	1.038561
C	4.191526	-3.813418	3.308412
C	5.042155	-2.276154	1.676451
C	5.238188	-3.047597	2.816400
H	-0.348710	-0.120977	-1.788423
H	-0.081772	0.502366	-0.173702
H	-0.350405	-2.386203	-1.735011
H	-0.887939	-3.254389	-0.306159
H	-3.493814	-0.431814	-1.000367
H	-1.962604	-2.112472	1.463203
H	-2.342832	-0.403534	1.309576
H	-0.701312	-0.899565	1.728496
H	0.481558	2.281319	-1.045601
H	-4.881745	3.556053	-1.683252
H	-5.340879	1.149697	-1.402773
H	-3.290747	5.394934	-1.786213
H	1.627638	-1.481997	-0.490755
H	0.898822	4.651758	-1.335147
H	-0.978380	6.235042	-1.700937
H	0.734458	-3.784389	1.308101
H	2.150516	-4.406557	3.059277
H	3.690331	-1.664620	0.146241
H	4.331326	-4.421466	4.193127
H	5.855581	-1.681691	1.280095
H	6.199787	-3.052674	3.313108

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	C8	1.447643
N1	C2	1.448215
N1	C6	1.457510
C2	C3	1.512687
C2	H24	1.099666
C2	H23	1.095191
C3	C4	1.427392
C3	C7	1.370874
C4	C9	1.416973
C4	C5	1.422579
C5	C10	1.413766
C5	C12	1.414193
C6	H26	1.093228
C6	H25	1.094233
C6	C13	1.503238
C7	H27	1.081799
C7	C11	1.408745
C8	H30	1.099575
C8	H29	1.090375
C8	H28	1.091072
C9	H31	1.081411
C9	C14	1.368980
C10	C11	1.364770
C10	H32	1.083361
C11	H33	1.082557
C12	C15	1.367106
C12	H34	1.083561
C13	H35	1.086992
C13	C16	1.334241
C14	H36	1.082353
C14	C15	1.407449
C15	H37	1.082291
C16	C17	1.466015
C16	H38	1.087973
C17	C18	1.397060
C17	C19	1.398682
C18	C20	1.387071
C18	H39	1.083818
C19	C21	1.384658
C19	H40	1.082749
C20	C22	1.387105
C20	H41	1.082584
C21	H42	1.082657
C21	C22	1.390337
C22	H43	1.082320

Solvation input


CPCM Dielectric	-0.01888397Eh
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	-867.68251093	Eh
Nuclear Repulsion	1567.49023891	Eh
Electronic Energy	-2435.17274983	Eh
One Electron Energy	-4284.96813042	Eh
Two Electron Energy	1849.79538058	Eh
Potential Energy	-1731.30081603	Eh
Kinetic Energy	863.61830510	Eh
Virial Ratio	2.00470602
Dispersion correction	-0.017633861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23811	-0.79608	0.44204
y	-5.95042	5.87303	-0.07739
z	3.18178	-3.03536	0.14642
μ [Debye]			1.19983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68251093	Eh
Final Single Point Energy	-867.70014479
CPCM Dielectric	-0.01888397	Eh
Nuclear Repulsion	1567.49023891	Eh
Dispersion correction	-0.017633861	Eh

Report data

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