naftifine_CONF137_water

Title:	naftifine_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435985
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_CONF137_water
N	-2.986508	-1.310138	0.415958
C	-3.302821	-0.095035	-0.328773
C	-2.214340	0.484246	-1.210666
C	-1.302690	1.486973	-0.757843
C	-0.231144	1.884416	-1.606367
C	-2.014658	-1.166343	1.485371
C	-2.062163	-0.019640	-2.479747
C	-2.715905	-2.460232	-0.418138
C	-1.390932	2.093435	0.520166
C	-0.107534	1.313812	-2.893972
C	-1.014087	0.388850	-3.326459
C	0.712534	2.832940	-1.144779
C	-0.564169	-1.128233	1.090297
C	-0.464750	3.009618	0.939439
C	0.606728	3.379400	0.103573
C	0.428573	-1.597730	1.847138
C	1.856679	-1.477977	1.532800
C	2.776111	-2.306760	2.179903
C	2.344580	-0.545764	0.610055
C	4.132949	-2.228715	1.898760
C	3.698343	-0.469495	0.327002
C	4.600164	-1.312195	0.966969
H	-3.662777	0.648374	0.383294
H	-4.157045	-0.330777	-0.967547
H	-2.159409	-1.983106	2.200231
H	-2.259771	-0.252737	2.035273
H	-2.764968	-0.761452	-2.840677
H	-1.783164	-2.408740	-0.994259
H	-3.531782	-2.606262	-1.127623
H	-2.660985	-3.354386	0.205627
H	-2.201536	1.835090	1.186852
H	0.713869	1.624132	-3.528569
H	-0.927549	-0.043164	-4.314886
H	1.527941	3.115018	-1.800003
H	-0.322559	-0.661731	0.142692
H	-0.554708	3.452561	1.922740
H	1.337633	4.098316	0.449785
H	0.190903	-2.113609	2.774689
H	2.420416	-3.024854	2.909446
H	1.665854	0.142715	0.120336
H	4.825902	-2.883981	2.410730
H	4.053679	0.260251	-0.389228
H	5.657734	-1.246558	0.747356

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	1.452175
N1	C8	1.446257
N1	C2	1.459847
C2	H23	1.090534
C2	C3	1.515946
C2	H24	1.092385
C3	C4	1.428851
C3	C7	1.373909
C4	C9	1.417353
C4	C5	1.423434
C5	C12	1.415376
C5	C10	1.413787
C6	H26	1.094143
C6	C13	1.503813
C6	H25	1.095025
C7	C11	1.407924
C7	H27	1.083739
C8	H30	1.091609
C8	H28	1.097530
C8	H29	1.091031
C9	C14	1.368574
C9	H31	1.080875
C10	H32	1.083381
C10	C11	1.365444
C11	H33	1.082180
C12	H34	1.083409
C12	C15	1.366820
C13	H35	1.083492
C13	C16	1.333706
C14	C15	1.408359
C14	H36	1.082207
C15	H37	1.082093
C16	C17	1.467186
C16	H38	1.087644
C17	C19	1.399474
C17	C18	1.396774
C18	C20	1.387855
C18	H39	1.083702
C19	H40	1.083742
C19	C21	1.385139
C20	H41	1.082437
C20	C22	1.387996
C21	H42	1.082487
C21	C22	1.390317
C22	H43	1.082124

Solvation input


CPCM Dielectric	-0.02193092Eh
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	-867.66731429	Eh
Nuclear Repulsion	1704.10774568	Eh
Electronic Energy	-2571.77505997	Eh
One Electron Energy	-4558.45299882	Eh
Two Electron Energy	1986.67793885	Eh
Potential Energy	-1731.29277928	Eh
Kinetic Energy	863.62546499	Eh
Virial Ratio	2.00468010
Dispersion correction	-0.022563085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24518	4.29700	0.05182
y	-6.09451	6.16967	0.07515
z	1.47710	-1.62818	-0.15109
μ [Debye]			0.44868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66731429	Eh
Final Single Point Energy	-867.68987738
CPCM Dielectric	-0.02193092	Eh
Nuclear Repulsion	1704.10774568	Eh
Dispersion correction	-0.022563085	Eh

Report data

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