naftifine_CONF79_water

Title:	naftifine_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435933
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_water
N	-1.886539	-1.343845	-0.452648
C	-1.832969	-0.222936	0.479257
C	-2.163825	1.098914	-0.156517
C	-1.240079	1.751104	-1.026699
C	-1.593112	3.003164	-1.599877
C	-1.250436	-2.520236	0.131898
C	-3.363388	1.706060	0.115497
C	-3.259440	-1.644504	-0.807025
C	0.033619	1.211374	-1.333343
C	-2.846169	3.584104	-1.292866
C	-3.711305	2.950067	-0.447972
C	-0.680368	3.656928	-2.461253
C	0.226145	-2.344963	0.272947
C	0.899558	1.871184	-2.162893
C	0.539206	3.105188	-2.739641
C	0.869204	-2.426615	1.438552
C	2.306479	-2.246987	1.664163
C	2.845520	-2.618394	2.898091
C	3.164894	-1.696274	0.706862
C	4.197597	-2.460615	3.166330
C	4.514492	-1.536857	0.974734
C	5.039004	-1.920422	2.204246
H	-0.829212	-0.173236	0.905365
H	-2.513734	-0.385599	1.329745
H	-1.442019	-3.361993	-0.540414
H	-1.693000	-2.789875	1.104445
H	-4.062627	1.216590	0.783242
H	-3.289317	-2.473712	-1.514704
H	-3.728674	-0.788379	-1.291486
H	-3.879900	-1.918066	0.059608
H	0.334290	0.265034	-0.905217
H	-3.102653	4.540501	-1.732292
H	-4.666952	3.396573	-0.206629
H	-0.964562	4.608224	-2.895053
H	0.770163	-2.142589	-0.645473
H	1.869212	1.441738	-2.379066
H	1.230758	3.613754	-3.398423
H	0.286931	-2.648397	2.329544
H	2.194183	-3.037421	3.656017
H	2.776852	-1.373890	-0.251479
H	4.592302	-2.757693	4.129309
H	5.161069	-1.103392	0.222712
H	6.093181	-1.790495	2.411124

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	1.449426
N1	C2	1.458682
N1	C6	1.459526
C2	H23	1.091589
C2	H24	1.101467
C2	C3	1.503649
C3	C7	1.371703
C3	C4	1.426841
C4	C5	1.421555
C4	C9	1.416914
C5	C12	1.415089
C5	C10	1.414885
C6	H26	1.102005
C6	H25	1.094195
C6	C13	1.493622
C7	C11	1.409290
C7	H27	1.083697
C8	H30	1.100391
C8	H29	1.089878
C8	H28	1.090545
C9	H31	1.081321
C9	C14	1.368705
C10	C11	1.365397
C10	H32	1.083316
C11	H33	1.082070
C12	C15	1.367215
C12	H34	1.083473
C13	C16	1.333727
C13	H35	1.086465
C14	H36	1.082305
C14	C15	1.408992
C15	H37	1.082071
C16	H38	1.087242
C16	C17	1.465922
C17	C18	1.396813
C17	C19	1.398780
C18	C20	1.387429
C18	H39	1.083640
C19	C21	1.385130
C19	H40	1.083017
C20	H41	1.082301
C20	C22	1.387581
C21	H42	1.082354
C21	C22	1.390660
C22	H43	1.082113

Solvation input


CPCM Dielectric	-0.02238564Eh
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	-867.67346267	Eh
Nuclear Repulsion	1619.77730342	Eh
Electronic Energy	-2487.45076609	Eh
One Electron Energy	-4389.87408489	Eh
Two Electron Energy	1902.42331880	Eh
Potential Energy	-1731.29836437	Eh
Kinetic Energy	863.62490170	Eh
Virial Ratio	2.00468787
Dispersion correction	-0.018946791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.64457	4.36449	-0.28008
y	-7.26937	7.02692	-0.24245
z	1.42964	-1.06725	0.36239
μ [Debye]			1.31721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67346267	Eh
Final Single Point Energy	-867.69240946
CPCM Dielectric	-0.02238564	Eh
Nuclear Repulsion	1619.77730342	Eh
Dispersion correction	-0.018946791	Eh

Report data

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