naftifine_CONF79_octanol

Title:	naftifine_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436012
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_CONF79_octanol
N	-1.856994	-1.323154	-0.435468
C	-1.865276	-0.218650	0.511380
C	-2.188664	1.106678	-0.124257
C	-1.275849	1.734977	-1.022514
C	-1.614943	2.994235	-1.588086
C	-1.237219	-2.507399	0.143456
C	-3.366408	1.740931	0.178790
C	-3.187932	-1.611624	-0.923079
C	-0.024367	1.165011	-1.361255
C	-2.844943	3.604671	-1.246929
C	-3.700457	2.992123	-0.377108
C	-0.709861	3.624799	-2.474307
C	0.239476	-2.335986	0.295554
C	0.836280	1.804548	-2.211602
C	0.489520	3.045089	-2.781741
C	0.881657	-2.415415	1.461546
C	2.320034	-2.241202	1.685608
C	2.861059	-2.616616	2.917362
C	3.179040	-1.693407	0.727343
C	4.214150	-2.464066	3.182645
C	4.529518	-1.539036	0.992131
C	5.055284	-1.925160	2.219945
H	-0.879713	-0.158870	0.980314
H	-2.580119	-0.400387	1.330805
H	-1.422078	-3.341214	-0.540959
H	-1.690347	-2.789309	1.108291
H	-4.059591	1.269356	0.865765
H	-3.149970	-2.423004	-1.651175
H	-3.608655	-0.742555	-1.429630
H	-3.891856	-1.905713	-0.128696
H	0.259082	0.210101	-0.942043
H	-3.092323	4.566510	-1.680304
H	-4.638814	3.461117	-0.110151
H	-0.982183	4.581869	-2.903603
H	0.783344	-2.138627	-0.624258
H	1.790785	1.353189	-2.450846
H	1.176252	3.537515	-3.458185
H	0.298637	-2.633571	2.353184
H	2.210941	-3.035344	3.676873
H	2.791234	-1.368771	-0.230360
H	4.610101	-2.764316	4.144481
H	5.175936	-1.107244	0.238540
H	6.110631	-1.798979	2.424750

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	1.446505
N1	C2	1.454826
N1	C6	1.456609
C2	H23	1.093072
C2	H24	1.102491
C2	C3	1.505028
C3	C7	1.371567
C3	C4	1.426484
C4	C5	1.421474
C4	C9	1.416268
C5	C12	1.414981
C5	C10	1.414892
C6	H26	1.102590
C6	H25	1.094461
C6	C13	1.494371
C7	C11	1.409288
C7	H27	1.083891
C8	H30	1.101382
C8	H28	1.090826
C8	H29	1.090359
C9	H31	1.080710
C9	C14	1.368507
C10	C11	1.365177
C10	H32	1.083580
C11	H33	1.082467
C12	C15	1.367148
C12	H34	1.083715
C13	C16	1.333508
C13	H35	1.086645
C14	H36	1.082609
C14	C15	1.408632
C15	H37	1.082433
C16	H38	1.087439
C16	C17	1.466111
C17	C18	1.396732
C17	C19	1.398657
C18	C20	1.387264
C18	H39	1.083902
C19	C21	1.384823
C19	H40	1.083041
C20	H41	1.082615
C20	C22	1.387342
C21	H42	1.082682
C21	C22	1.390341
C22	H43	1.082416

Solvation input


CPCM Dielectric	-0.01905874Eh
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	-867.68508744	Eh
Nuclear Repulsion	1620.16825409	Eh
Electronic Energy	-2487.85334152	Eh
One Electron Energy	-4390.56743113	Eh
Two Electron Energy	1902.71408960	Eh
Potential Energy	-1731.30457097	Eh
Kinetic Energy	863.61948353	Eh
Virial Ratio	2.00470763
Dispersion correction	-0.018993277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52151	4.25665	-0.26486
y	-7.21440	6.95426	-0.26013
z	1.09252	-0.80523	0.28730
μ [Debye]			1.19318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68508744	Eh
Final Single Point Energy	-867.70408072
CPCM Dielectric	-0.01905874	Eh
Nuclear Repulsion	1620.16825409	Eh
Dispersion correction	-0.018993277	Eh

Report data

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