naftifine_CONF159_octanol

Title:	naftifine_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436057
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_CONF159_octanol
N	-0.683671	-0.793569	-1.161564
C	-2.069372	-0.369357	-1.305913
C	-2.507540	0.795089	-0.438514
C	-2.447079	2.153139	-0.875361
C	-2.803359	3.191181	0.032777
C	-0.372329	-1.331650	0.149685
C	-2.951917	0.532501	0.835283
C	0.284061	0.186524	-1.600657
C	-2.064279	2.529921	-2.187390
C	-3.229393	2.863842	1.339457
C	-3.311894	1.557691	1.729039
C	-2.733646	4.541270	-0.385774
C	0.902710	-2.113571	0.133427
C	-2.015654	3.843492	-2.566431
C	-2.345450	4.865064	-1.654922
C	1.886664	-1.935914	1.015594
C	3.150963	-2.673525	1.095468
C	3.977950	-2.463655	2.201547
C	3.582208	-3.571545	0.113374
C	5.187725	-3.129518	2.331394
C	4.791423	-4.234304	0.240572
C	5.600665	-4.018729	1.350500
H	-2.699413	-1.228980	-1.063556
H	-2.245569	-0.158090	-2.362112
H	-1.187824	-2.007652	0.430270
H	-0.320862	-0.562151	0.935984
H	-3.032750	-0.496491	1.165988
H	0.328929	1.090746	-0.978318
H	0.068718	0.492425	-2.624155
H	1.282079	-0.251683	-1.603760
H	-1.812350	1.771993	-2.915392
H	-3.497638	3.662539	2.020630
H	-3.652940	1.303158	2.724363
H	-2.997417	5.318571	0.321648
H	0.976284	-2.872964	-0.639975
H	-1.723096	4.100153	-3.576540
H	-2.295736	5.900978	-1.964595
H	1.758924	-1.167091	1.773754
H	3.665937	-1.768018	2.971966
H	2.976273	-3.750930	-0.765927
H	5.809401	-2.950177	3.199341
H	5.108022	-4.921372	-0.534040
H	6.546240	-4.536986	1.444658

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	C6	1.451151
N1	C8	1.445645
N1	C2	1.456352
C2	H24	1.091437
C2	C3	1.516676
C2	H23	1.092996
C3	C4	1.427862
C3	C7	1.374402
C4	C9	1.417717
C4	C5	1.424493
C5	C12	1.415198
C5	C10	1.412823
C6	H26	1.101383
C6	C13	1.495791
C6	H25	1.095782
C7	H27	1.083847
C7	C11	1.406911
C8	H28	1.098607
C8	H29	1.089723
C8	H30	1.089989
C9	C14	1.368030
C9	H31	1.080699
C10	H32	1.083452
C10	C11	1.365508
C11	H33	1.082483
C12	H34	1.083613
C12	C15	1.366117
C13	C16	1.333396
C13	H35	1.086389
C14	H36	1.082490
C14	C15	1.408270
C15	H37	1.082352
C16	H38	1.087296
C16	C17	1.465913
C17	C18	1.396912
C17	C19	1.398900
C18	H39	1.083886
C18	C20	1.387007
C19	C21	1.384785
C19	H40	1.082823
C20	H41	1.082579
C20	C22	1.386856
C21	H42	1.082738
C21	C22	1.390426
C22	H43	1.082390

Solvation input


CPCM Dielectric	-0.01915068Eh
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	-867.68205525	Eh
Nuclear Repulsion	1579.08965386	Eh
Electronic Energy	-2446.77170911	Eh
One Electron Energy	-4308.22078382	Eh
Two Electron Energy	1861.44907471	Eh
Potential Energy	-1731.30687186	Eh
Kinetic Energy	863.62481661	Eh
Virial Ratio	2.00469792
Dispersion correction	-0.018531237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88597	-3.01542	-0.12944
y	-2.88028	3.09491	0.21464
z	-1.94261	2.06219	0.11958
μ [Debye]			0.70589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68205525	Eh
Final Single Point Energy	-867.70058648
CPCM Dielectric	-0.01915068	Eh
Nuclear Repulsion	1579.08965386	Eh
Dispersion correction	-0.018531237	Eh

Report data

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