naftifine_CONF3_water

Title:	naftifine_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465665
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_CONF3_water
N	2.332486	-0.833396	-0.324054
C	1.981565	0.420841	-1.073531
C	1.897359	1.620455	-0.180845
C	0.752843	1.844170	0.640911
C	0.723783	2.995713	1.472165
C	2.049885	-2.073242	-1.129602
C	2.928873	2.524420	-0.170616
C	3.735589	-0.821140	0.155777
C	-0.364248	0.974223	0.665690
C	1.812259	3.898593	1.452588
C	2.890211	3.670948	0.645982
C	-0.399219	3.228774	2.299212
C	0.603244	-2.166043	-1.497706
C	-1.437140	1.224819	1.477618
C	-1.456495	2.361663	2.307365
C	-0.317307	-2.552267	-0.611360
C	-1.768077	-2.577068	-0.805531
C	-2.580900	-2.805497	0.306971
C	-2.378989	-2.354707	-2.043581
C	-3.963507	-2.804143	0.192898
C	-3.758531	-2.357285	-2.157649
C	-4.556993	-2.579682	-1.040598
H	1.036952	0.241302	-1.584514
H	2.749239	0.548204	-1.835386
H	2.363246	-2.911189	-0.508644
H	2.694432	-2.030276	-2.006055
H	3.791291	2.353849	-0.803261
H	3.917101	-1.727940	0.725098
H	3.893981	0.043022	0.792785
H	4.400801	-0.779863	-0.702253
H	-0.390751	0.097506	0.032948
H	1.773629	4.776789	2.085468
H	3.718201	4.366675	0.626964
H	-0.406245	4.110088	2.928455
H	0.329643	-1.854486	-2.498371
H	-2.278345	0.543519	1.478256
H	-2.310057	2.547292	2.945139
H	0.014805	-2.841242	0.383071
H	-2.121687	-2.981092	1.272496
H	-1.778738	-2.180948	-2.927508
H	-4.575582	-2.979178	1.067856
H	-4.215687	-2.184328	-3.123145
H	-5.634929	-2.578216	-1.134796
H	1.736458	-0.886352	0.507218

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	1.502655
N1	C8	1.482932
N1	H44	1.024240
N1	C6	1.505320
C2	C3	1.497682
C2	H24	1.089021
C2	H23	1.088867
C3	C4	1.426621
C3	C7	1.371597
C4	C5	1.420521
C4	C9	1.416091
C5	C10	1.414339
C5	C12	1.414022
C6	C13	1.495621
C6	H25	1.089008
C6	H26	1.088787
C7	H27	1.083097
C7	C11	1.408138
C8	H29	1.085193
C8	H28	1.085983
C8	H30	1.086474
C9	H31	1.081526
C9	C14	1.368621
C10	C11	1.365436
C10	H32	1.083170
C11	H33	1.081649
C12	H34	1.082918
C12	C15	1.367399
C13	H35	1.083169
C13	C16	1.334988
C14	H36	1.082495
C14	C15	1.407576
C15	H37	1.081565
C16	H38	1.087519
C16	C17	1.463916
C17	C19	1.398365
C17	C18	1.396611
C18	H39	1.083489
C18	C20	1.387306
C19	C21	1.384252
C19	H40	1.082507
C20	H41	1.082046
C20	C22	1.387127
C21	H42	1.082168
C21	C22	1.390973
C22	H43	1.082045

Solvation input


CPCM Dielectric	-0.10911773Eh
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	-868.13971364	Eh
Nuclear Repulsion	1674.91686703	Eh
Electronic Energy	-2543.05658067	Eh
One Electron Energy	-4478.58258665	Eh
Two Electron Energy	1935.52600598	Eh
Potential Energy	-1732.11962462	Eh
Kinetic Energy	863.97991099	Eh
Virial Ratio	2.00481470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.31545	-4.25418	4.06126
y	-6.06974	4.67229	-1.39745
z	-2.42892	1.86971	-0.55921
μ [Debye]			11.00908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.13971364	Eh
Dispersion correction	-0.02133939	Eh
Final Single Point Energy	-868.16105302	Eh
CPCM Dielectric	-0.10911773	Eh
Nuclear Repulsion	1674.91686703	Eh

Report data

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