naftifine_CONF49_water

Title:	naftifine_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435946
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_CONF49_water
N	-3.157322	-1.410153	0.199932
C	-2.761857	-0.004364	0.268017
C	-1.911544	0.460389	-0.887833
C	-0.724480	1.231198	-0.688951
C	0.061189	1.593826	-1.819483
C	-2.027433	-2.321212	0.003317
C	-2.283350	0.135670	-2.168717
C	-3.906580	-1.740673	1.397951
C	-0.265300	1.647544	0.587044
C	-0.358685	1.219825	-3.115868
C	-1.514733	0.513217	-3.285661
C	1.262200	2.320685	-1.635858
C	-0.818077	-2.016669	0.835007
C	0.896115	2.355711	0.733871
C	1.676506	2.694189	-0.388670
C	0.358010	-1.724642	0.277497
C	1.578371	-1.261209	0.939089
C	1.688057	-1.092848	2.323176
C	2.661882	-0.885806	0.141451
C	2.834951	-0.554476	2.881500
C	3.811492	-0.345909	0.699728
C	3.901338	-0.173679	2.073228
H	-2.260281	0.208075	1.218231
H	-3.679806	0.591390	0.288926
H	-1.737609	-2.313929	-1.050104
H	-2.394540	-3.330355	0.209297
H	-3.185124	-0.440208	-2.330993
H	-4.259466	-2.770840	1.347967
H	-4.784138	-1.096833	1.475843
H	-3.335067	-1.625036	2.329619
H	-0.831657	1.403015	1.474301
H	0.247787	1.504525	-3.967153
H	-1.844695	0.233308	-4.277578
H	1.850469	2.575698	-2.509195
H	-0.948406	-1.978012	1.913140
H	1.221563	2.651732	1.722635
H	2.598580	3.245502	-0.259383
H	0.423834	-1.766240	-0.807332
H	0.866970	-1.370452	2.972092
H	2.592393	-1.001846	-0.933753
H	2.897918	-0.425534	3.954306
H	4.634455	-0.054965	0.059751
H	4.792803	0.253698	2.513115

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	1.464696
N1	C8	1.451165
N1	C2	1.461941
C2	H23	1.095270
C2	H24	1.094527
C2	C3	1.508316
C3	C4	1.429273
C3	C7	1.372715
C4	C9	1.418574
C4	C5	1.423684
C5	C12	1.415793
C5	C10	1.413076
C6	C13	1.498999
C6	H25	1.092587
C6	H26	1.093419
C7	H27	1.082204
C7	C11	1.407437
C8	H28	1.090078
C8	H30	1.099092
C8	H29	1.091194
C9	C14	1.368190
C9	H31	1.080639
C10	C11	1.365493
C10	H32	1.083304
C11	H33	1.082185
C12	C15	1.366248
C12	H34	1.083425
C13	H35	1.086670
C13	C16	1.333896
C14	H36	1.082220
C14	C15	1.408430
C15	H37	1.082073
C16	C17	1.463474
C16	H38	1.087620
C17	C18	1.398597
C17	C19	1.396836
C18	C20	1.384535
C18	H39	1.082746
C19	H40	1.083678
C19	C21	1.387359
C20	C22	1.391219
C20	H41	1.082360
C21	C22	1.387169
C21	H42	1.082353
C22	H43	1.082064

Solvation input


CPCM Dielectric	-0.02230056Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66652055	Eh
Nuclear Repulsion	1748.54835736	Eh
Electronic Energy	-2616.21487790	Eh
One Electron Energy	-4647.85713214	Eh
Two Electron Energy	2031.64225424	Eh
Potential Energy	-1731.30097257	Eh
Kinetic Energy	863.63445202	Eh
Virial Ratio	2.00466872
Dispersion correction	-0.024754361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.60934	6.65105	0.04170
y	-5.12854	5.13671	0.00817
z	5.13680	-4.61226	0.52454
μ [Debye]			1.33765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66652055	Eh
Final Single Point Energy	-867.69127491
CPCM Dielectric	-0.02230056	Eh
Nuclear Repulsion	1748.54835736	Eh
Dispersion correction	-0.024754361	Eh

Report data

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