naftifine_CONF95_water

Title:	naftifine_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435926
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_CONF95_water
N	-1.873475	-1.416160	-0.737646
C	-1.983444	-0.458967	0.358582
C	-2.266871	0.941053	-0.112029
C	-1.245992	1.733108	-0.717151
C	-1.557436	3.049095	-1.155842
C	-1.191345	-2.628961	-0.295679
C	-3.519996	1.476694	0.044000
C	-3.185316	-1.729580	-1.267525
C	0.081978	1.269665	-0.886054
C	-2.868307	3.552076	-0.980609
C	-3.828177	2.782628	-0.387779
C	-0.547321	3.841518	-1.750878
C	0.267588	-2.384949	-0.089793
C	1.040241	2.061596	-1.458563
C	0.724242	3.361190	-1.901074
C	0.884790	-2.507299	1.086157
C	2.298535	-2.236334	1.363726
C	3.134851	-1.565089	0.465516
C	2.834693	-2.639246	2.589053
C	4.461142	-1.320088	0.780835
C	4.163564	-2.395295	2.905048
C	4.983637	-1.735670	2.000847
H	-1.050681	-0.467319	0.925706
H	-2.768673	-0.762710	1.068398
H	-1.314648	-3.378727	-1.082425
H	-1.641347	-3.053865	0.615555
H	-4.294890	0.879990	0.510885
H	-3.858143	-2.177535	-0.520886
H	-3.096331	-2.427780	-2.100420
H	-3.669931	-0.830697	-1.649084
H	0.352447	0.276916	-0.553146
H	-3.093769	4.556629	-1.317707
H	-4.829641	3.168093	-0.247445
H	-0.799134	4.841825	-2.082276
H	0.820552	-2.077269	-0.972923
H	2.048946	1.686071	-1.572971
H	1.489933	3.976644	-2.354909
H	0.300376	-2.835339	1.942383
H	2.747205	-1.216874	-0.484052
H	2.199713	-3.151644	3.302221
H	5.090293	-0.795027	0.073691
H	4.556480	-2.718662	3.860266
H	6.019398	-1.539278	2.245062

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	1.459461
N1	C8	1.449114
N1	C6	1.459973
C2	C3	1.503949
C2	H24	1.101219
C2	H23	1.091671
C3	C7	1.371706
C3	C4	1.426786
C4	C5	1.421713
C4	C9	1.416620
C5	C12	1.415039
C5	C10	1.414949
C6	H26	1.101541
C6	H25	1.093765
C6	C13	1.493458
C7	C11	1.409565
C7	H27	1.083743
C8	H28	1.100377
C8	H29	1.090466
C8	H30	1.090151
C9	H31	1.081449
C9	C14	1.368645
C10	C11	1.365594
C10	H32	1.083326
C11	H33	1.082223
C12	C15	1.367533
C12	H34	1.083443
C13	H35	1.086441
C13	C16	1.333704
C14	H36	1.082402
C14	C15	1.408764
C15	H37	1.082143
C16	C17	1.465995
C16	H38	1.087324
C17	C18	1.398848
C17	C19	1.396864
C18	H39	1.083145
C18	C20	1.385099
C19	C21	1.387538
C19	H40	1.083679
C20	H41	1.082392
C20	C22	1.390733
C21	C22	1.387517
C21	H42	1.082308
C22	H43	1.082133

Solvation input


CPCM Dielectric	-0.02254071Eh
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	-867.67338471	Eh
Nuclear Repulsion	1632.31735477	Eh
Electronic Energy	-2499.99073948	Eh
One Electron Energy	-4415.00701401	Eh
Two Electron Energy	1915.01627453	Eh
Potential Energy	-1731.29713532	Eh
Kinetic Energy	863.62375061	Eh
Virial Ratio	2.00468912
Dispersion correction	-0.019457805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.58341	4.27529	-0.30812
y	-7.67248	7.34860	-0.32388
z	-0.12463	0.41626	0.29163
μ [Debye]			1.35667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67338471	Eh
Final Single Point Energy	-867.69284251
CPCM Dielectric	-0.02254071	Eh
Nuclear Repulsion	1632.31735477	Eh
Dispersion correction	-0.019457805	Eh

Report data

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