naftifine_CONF19_water

Title:	naftifine_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466688
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF19_water
N	0.884482	-0.549922	0.258760
C	0.036623	0.523162	0.879389
C	0.730434	1.850094	0.922841
C	1.764381	2.115534	1.867996
C	2.406727	3.383111	1.837300
C	0.277666	-1.916480	0.440439
C	0.359402	2.822131	0.029346
C	1.217122	-0.267307	-1.156663
C	2.182247	1.178618	2.844366
C	1.994822	4.353029	0.894127
C	0.986739	4.082311	0.013778
C	3.445661	3.659876	2.755559
C	-1.036873	-2.065512	-0.242192
C	3.189090	1.476979	3.722635
C	3.834526	2.727227	3.676280
C	-1.173025	-2.803040	-1.345887
C	-2.407992	-3.051662	-2.091781
C	-2.319845	-3.711555	-3.319286
C	-3.670362	-2.659227	-1.635907
C	-3.453789	-3.967315	-4.076129
C	-4.802641	-2.917334	-2.389877
C	-4.699923	-3.570815	-3.613384
H	-0.242212	0.167824	1.871213
H	-0.869976	0.590414	0.281494
H	0.189794	-2.060714	1.517540
H	1.010538	-2.624818	0.057412
H	-0.429236	2.615407	-0.683472
H	1.788347	-1.102317	-1.551696
H	1.817019	0.635166	-1.210416
H	0.302701	-0.138552	-1.727774
H	1.699380	0.212905	2.923657
H	2.490401	5.316091	0.885502
H	0.667642	4.828065	-0.701745
H	3.929929	4.627879	2.716248
H	-1.888055	-1.569387	0.210973
H	3.487896	0.746642	4.462878
H	4.631216	2.947101	4.374264
H	-0.285191	-3.273813	-1.759230
H	-1.349097	-4.025318	-3.684241
H	-3.776281	-2.156414	-0.682949
H	-3.362739	-4.478526	-5.025513
H	-5.772623	-2.611120	-2.020432
H	-5.587827	-3.771650	-4.198354
H	1.771041	-0.582967	0.768469

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H44	1.023173
N1	C8	1.481196
N1	C6	1.506225
N1	C2	1.501850
C2	H24	1.088082
C2	H23	1.089830
C2	C3	1.498002
C3	C7	1.371442
C3	C4	1.425771
C4	C5	1.421373
C4	C9	1.416235
C5	C10	1.414207
C5	C12	1.413924
C6	H25	1.090262
C6	C13	1.488694
C6	H26	1.088831
C7	C11	1.407781
C7	H27	1.082956
C8	H29	1.084999
C8	H28	1.086090
C8	H30	1.085777
C9	C14	1.368981
C9	H31	1.082612
C10	H32	1.083126
C10	C11	1.365479
C11	H33	1.081640
C12	H34	1.083093
C12	C15	1.367032
C13	H35	1.084440
C13	C16	1.334402
C14	H36	1.081960
C14	C15	1.407784
C15	H37	1.081777
C16	C17	1.464006
C16	H38	1.086613
C17	C18	1.396423
C17	C19	1.398358
C18	C20	1.387103
C18	H39	1.083509
C19	C21	1.384610
C19	H40	1.082667
C20	H41	1.082108
C20	C22	1.387154
C21	H42	1.082184
C21	C22	1.390884
C22	H43	1.082080

Solvation input


CPCM Dielectric	-0.11096905Eh
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	-868.14087738	Eh
Nuclear Repulsion	1597.75876588	Eh
Electronic Energy	-2465.89964326	Eh
One Electron Energy	-4324.38036323	Eh
Two Electron Energy	1858.48071996	Eh
Potential Energy	-1732.12665586	Eh
Kinetic Energy	863.98577848	Eh
Virial Ratio	2.00480922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.29017	1.19799	1.48816
y	-5.46268	4.52682	-0.93585
z	-3.01979	3.32827	0.30848
μ [Debye]			4.53666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14087738	Eh
Dispersion correction	-0.01926579	Eh
Final Single Point Energy	-868.16014318	Eh
CPCM Dielectric	-0.11096905	Eh
Nuclear Repulsion	1597.75876588	Eh

Report data

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