naftifine_CONF73_water

Title:	naftifine_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435937
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_CONF73_water
N	-1.619246	-0.416009	0.914248
C	-1.154374	0.929849	1.232686
C	-0.934048	1.808029	0.030712
C	-2.014630	2.244714	-0.791810
C	-1.738050	3.053716	-1.928693
C	-0.791627	-1.120524	-0.059880
C	0.340684	2.208711	-0.281478
C	-1.774035	-1.176721	2.137577
C	-3.365424	1.921379	-0.515242
C	-0.403922	3.427640	-2.214271
C	0.613364	3.020961	-1.399741
C	-2.803619	3.481072	-2.755274
C	0.631471	-1.384747	0.336234
C	-4.376350	2.354123	-1.330765
C	-4.095009	3.135531	-2.468518
C	1.098480	-2.609208	0.588884
C	2.471826	-2.976290	0.948001
C	3.528199	-2.059384	0.970107
C	2.747986	-4.306164	1.274456
C	4.808442	-2.462193	1.310576
C	4.030259	-4.710624	1.616741
C	5.067383	-3.789355	1.635815
H	-0.220861	0.911885	1.814977
H	-1.902411	1.384409	1.889856
H	-0.802441	-0.548405	-0.991706
H	-1.284426	-2.070849	-0.280004
H	1.163959	1.889147	0.346384
H	-0.848775	-1.281469	2.721129
H	-2.139516	-2.179447	1.911539
H	-2.512916	-0.695233	2.780485
H	-3.604064	1.320791	0.350396
H	-0.205820	4.045207	-3.081942
H	1.634063	3.312887	-1.609406
H	-2.577452	4.090905	-3.621692
H	1.290180	-0.523557	0.405942
H	-5.401609	2.094440	-1.101272
H	-4.903300	3.465514	-3.107785
H	0.405149	-3.444880	0.521653
H	3.354923	-1.021901	0.713405
H	1.943825	-5.032602	1.258727
H	5.612240	-1.737255	1.318196
H	4.218497	-5.747127	1.865032
H	6.070145	-4.100459	1.897727

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	1.459055
N1	C6	1.459527
N1	C8	1.448853
C2	H24	1.094558
C2	C3	1.504821
C2	H23	1.100378
C3	C4	1.426497
C3	C7	1.372206
C4	C9	1.416220
C4	C5	1.422492
C5	C10	1.414663
C5	C12	1.414675
C6	H26	1.092897
C6	H25	1.093498
C6	C13	1.500643
C7	H27	1.083565
C7	C11	1.408764
C8	H28	1.098914
C8	H30	1.091378
C8	H29	1.090930
C9	C14	1.369057
C9	H31	1.080270
C10	C11	1.365180
C10	H32	1.083276
C11	H33	1.082131
C12	H34	1.083387
C12	C15	1.367229
C13	H35	1.086464
C13	C16	1.334629
C14	H36	1.082247
C14	C15	1.408628
C15	H37	1.082075
C16	H38	1.087923
C16	C17	1.466217
C17	C18	1.398974
C17	C19	1.396926
C18	H39	1.082724
C18	C20	1.384629
C19	H40	1.083806
C19	C21	1.387433
C20	C22	1.390752
C20	H41	1.082444
C21	C22	1.387345
C21	H42	1.082322
C22	H43	1.082088

Solvation input


CPCM Dielectric	-0.02205305Eh
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	-867.67084587	Eh
Nuclear Repulsion	1603.57126102	Eh
Electronic Energy	-2471.24210689	Eh
One Electron Energy	-4357.31625067	Eh
Two Electron Energy	1886.07414378	Eh
Potential Energy	-1731.29029883	Eh
Kinetic Energy	863.61945296	Eh
Virial Ratio	2.00469118
Dispersion correction	-0.018930632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62539	0.96356	0.33818
y	-5.51814	5.47962	-0.03852
z	5.71307	-5.48154	0.23153
μ [Debye]			1.04634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67084587	Eh
Final Single Point Energy	-867.6897765
CPCM Dielectric	-0.02205305	Eh
Nuclear Repulsion	1603.57126102	Eh
Dispersion correction	-0.018930632	Eh

Report data

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