naftifine_CONF27_water

Title:	naftifine_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466693
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_CONF27_water
N	1.560465	-0.639043	-0.486291
C	2.548899	0.437679	-0.137876
C	2.222799	1.119432	1.160254
C	1.686666	2.438799	1.222570
C	1.428233	3.007231	2.501954
C	0.185206	-0.100448	-0.774186
C	2.479219	0.434751	2.323368
C	2.066589	-1.462983	-1.609587
C	1.397377	3.221400	0.077464
C	1.695529	2.258508	3.669710
C	2.209825	0.995696	3.583672
C	0.905345	4.318649	2.590776
C	-0.827723	-1.191062	-0.765449
C	0.889806	4.486665	0.196272
C	0.641067	5.046046	1.464800
C	-1.460629	-1.603770	-1.864629
C	-2.470083	-2.661969	-1.943971
C	-2.922613	-3.059743	-3.203784
C	-2.991881	-3.306582	-0.817627
C	-3.853728	-4.079236	-3.340418
C	-3.921002	-4.323679	-0.953683
C	-4.353916	-4.718035	-2.215243
H	2.593407	1.107580	-0.992885
H	3.514238	-0.060107	-0.060400
H	0.241845	0.413170	-1.733497
H	-0.038935	0.629352	0.002951
H	2.903844	-0.561801	2.271910
H	3.036962	-1.868150	-1.339293
H	2.157746	-0.835026	-2.491916
H	1.373995	-2.275633	-1.802830
H	1.576003	2.825173	-0.912688
H	1.490868	2.705435	4.634997
H	2.420983	0.426021	4.478538
H	0.718830	4.736905	3.572463
H	-1.032657	-1.635466	0.203719
H	0.678887	5.064239	-0.693996
H	0.243094	6.049012	1.542821
H	-1.207565	-1.133217	-2.811169
H	-2.534846	-2.566862	-4.087288
H	-2.676705	-3.013766	0.175838
H	-4.186470	-4.374459	-4.326890
H	-4.311655	-4.812191	-0.070562
H	-5.078078	-5.515753	-2.316780
H	1.482577	-1.252872	0.330306

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	C2	1.502573
N1	C8	1.482172
N1	H44	1.024541
N1	C6	1.504761
C2	C3	1.502088
C2	H23	1.087101
C2	H24	1.088886
C3	C4	1.425500
C3	C7	1.373817
C4	C5	1.423631
C4	C9	1.416835
C5	C10	1.412688
C5	C12	1.414609
C6	C13	1.488469
C6	H25	1.089628
C6	H26	1.089399
C7	H27	1.084468
C7	C11	1.405560
C8	H29	1.086805
C8	H28	1.085745
C8	H30	1.085094
C9	C14	1.368444
C9	H31	1.081344
C10	C11	1.366235
C10	H32	1.083240
C11	H33	1.081620
C12	C15	1.366298
C12	H34	1.083252
C13	H35	1.085716
C13	C16	1.333827
C14	H36	1.081968
C14	C15	1.408525
C15	H37	1.081855
C16	H38	1.086922
C16	C17	1.464608
C17	C19	1.398732
C17	C18	1.396473
C18	C20	1.387447
C18	H39	1.083455
C19	H40	1.082613
C19	C21	1.384292
C20	C22	1.387181
C20	H41	1.082128
C21	C22	1.390850
C21	H42	1.082200
C22	H43	1.082162

Solvation input


CPCM Dielectric	-0.11200875Eh
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	-868.14023923	Eh
Nuclear Repulsion	1600.92241951	Eh
Electronic Energy	-2469.06265874	Eh
One Electron Energy	-4330.91066000	Eh
Two Electron Energy	1861.84800126	Eh
Potential Energy	-1732.10761263	Eh
Kinetic Energy	863.96737341	Eh
Virial Ratio	2.00482989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46150	-0.70858	2.75292
y	-5.59527	4.48561	-1.10967
z	-6.08182	5.16550	-0.91632
μ [Debye]			7.89578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14023923	Eh
Dispersion correction	-0.0189218	Eh
Final Single Point Energy	-868.15916102	Eh
CPCM Dielectric	-0.11200875	Eh
Nuclear Repulsion	1600.92241951	Eh

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