naftifine_CONF203_water

Title:	naftifine_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435963
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_CONF203_water
N	-1.627301	-1.438820	-0.632893
C	-1.471337	-0.276315	0.234131
C	-2.198063	0.940593	-0.281792
C	-1.521193	2.057892	-0.855721
C	-2.284193	3.178453	-1.293604
C	-1.086423	-2.636428	0.007750
C	-3.567888	0.974562	-0.182168
C	-1.051533	-1.222274	-1.947128
C	-0.112318	2.117591	-1.012813
C	-3.691309	3.160021	-1.170706
C	-4.320669	2.076089	-0.626953
C	-1.624040	4.301751	-1.847214
C	0.402777	-2.657295	0.197467
C	0.496969	3.217160	-1.552575
C	-0.263750	4.326409	-1.972467
C	0.997366	-2.507599	1.382668
C	2.439778	-2.502363	1.648750
C	2.888131	-2.123274	2.916222
C	3.394921	-2.859014	0.691038
C	4.242105	-2.088892	3.217949
C	4.746261	-2.827448	0.992196
C	5.178057	-2.441096	2.256309
H	-0.417791	-0.044305	0.429798
H	-1.898801	-0.535010	1.205962
H	-1.378551	-3.497207	-0.600657
H	-1.580042	-2.752952	0.975726
H	-4.087512	0.135236	0.263973
H	-1.150498	-2.131008	-2.542324
H	0.009824	-0.942779	-1.936857
H	-1.591951	-0.434738	-2.473028
H	0.502356	1.284166	-0.703050
H	-4.259162	4.018533	-1.508450
H	-5.398157	2.061462	-0.527620
H	-2.220863	5.146258	-2.170462
H	1.003642	-2.789083	-0.697702
H	1.573953	3.236462	-1.656473
H	0.231414	5.192252	-2.392010
H	0.368731	-2.359310	2.257727
H	2.163781	-1.847742	3.673689
H	3.085711	-3.172374	-0.298087
H	4.564743	-1.788907	4.206553
H	5.468307	-3.109699	0.236905
H	6.234871	-2.419096	2.487885

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	1.461929
N1	C8	1.451074
N1	C2	1.458586
C2	H23	1.096391
C2	H24	1.092751
C2	C3	1.508367
C3	C4	1.426851
C3	C7	1.373863
C4	C5	1.424629
C4	C9	1.418862
C5	C12	1.415657
C5	C10	1.412593
C6	H26	1.092801
C6	H25	1.093818
C6	C13	1.501381
C7	H27	1.083291
C7	C11	1.406369
C8	H28	1.090802
C8	H30	1.090337
C8	H29	1.097589
C9	H31	1.080914
C9	C14	1.368074
C10	H32	1.083315
C10	C11	1.366261
C11	H33	1.082156
C12	C15	1.366267
C12	H34	1.083457
C13	H35	1.086156
C13	C16	1.334409
C14	C15	1.409055
C14	H36	1.082156
C15	H37	1.082076
C16	H38	1.087612
C16	C17	1.466758
C17	C19	1.398825
C17	C18	1.396859
C18	C20	1.387612
C18	H39	1.083678
C19	C21	1.384851
C19	H40	1.082670
C20	H41	1.082323
C20	C22	1.387374
C21	C22	1.390574
C21	H42	1.082350
C22	H43	1.082112

Solvation input


CPCM Dielectric	-0.02246225Eh
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	-867.67048057	Eh
Nuclear Repulsion	1600.57573012	Eh
Electronic Energy	-2468.24621068	Eh
One Electron Energy	-4351.31627723	Eh
Two Electron Energy	1883.07006654	Eh
Potential Energy	-1731.29178633	Eh
Kinetic Energy	863.62130576	Eh
Virial Ratio	2.00468860
Dispersion correction	-0.018627886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30521	-0.87064	0.43456
y	-6.31092	6.25506	-0.05586
z	-1.59252	1.62669	0.03416
μ [Debye]			1.11704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67048057	Eh
Final Single Point Energy	-867.68910845
CPCM Dielectric	-0.02246225	Eh
Nuclear Repulsion	1600.57573012	Eh
Dispersion correction	-0.018627886	Eh

Report data

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