naftifine_CONF7_gas

Title:	naftifine_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466682
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_CONF7_gas
N	1.532453	-0.434951	-0.470551
C	2.453744	0.735274	-0.728712
C	2.502569	1.651267	0.449896
C	1.374894	2.462323	0.766700
C	1.424231	3.258095	1.941308
C	1.157396	-1.153979	-1.747475
C	3.619978	1.682728	1.245044
C	2.076005	-1.356910	0.557525
C	0.206471	2.520552	-0.030657
C	2.592432	3.251661	2.736946
C	3.673565	2.492339	2.393220
C	0.309004	4.051865	2.288658
C	0.114907	-2.189666	-1.514877
C	-0.856099	3.304730	0.329234
C	-0.811365	4.071538	1.506744
C	-1.183706	-1.925166	-1.698827
C	-2.317689	-2.815566	-1.492138
C	-3.603529	-2.291645	-1.631406
C	-2.175688	-4.163974	-1.153127
C	-4.720296	-3.084429	-1.426626
C	-3.289313	-4.956420	-0.953773
C	-4.564655	-4.418647	-1.086386
H	2.083631	1.231623	-1.626834
H	3.434030	0.320101	-0.962941
H	2.083055	-1.567183	-2.151097
H	0.805082	-0.383444	-2.434475
H	4.481082	1.076194	0.989324
H	1.330137	-2.109291	0.794625
H	2.320216	-0.793255	1.453005
H	2.971615	-1.833797	0.165359
H	0.148964	1.985799	-0.972837
H	2.621043	3.867867	3.626750
H	4.568614	2.503253	2.999027
H	0.357174	4.654082	3.187071
H	0.447904	-3.171515	-1.201055
H	-1.732550	3.347745	-0.303174
H	-1.657938	4.685479	1.780799
H	-1.451194	-0.927325	-2.042465
H	-3.731637	-1.250319	-1.902383
H	-1.193216	-4.607519	-1.054274
H	-5.709575	-2.662299	-1.537453
H	-3.167289	-6.000000	-0.697777
H	-5.433432	-5.043238	-0.929021
H	0.662144	-0.050164	-0.092110

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	1.511572
N1	H44	1.024069
N1	C6	1.512681
N1	C8	1.484048
C2	C3	1.493501
C2	H23	1.090857
C2	H24	1.090042
C3	C7	1.371806
C3	C4	1.424720
C4	C5	1.419645
C4	C9	1.415762
C5	C10	1.413427
C5	C12	1.412251
C6	H26	1.090788
C6	H25	1.091097
C6	C13	1.487795
C7	H27	1.083871
C7	C11	1.405934
C8	H29	1.085924
C8	H28	1.085639
C8	H30	1.087811
C9	C14	1.368763
C9	H31	1.084883
C10	C11	1.365125
C10	H32	1.082719
C11	H33	1.080849
C12	H34	1.082650
C12	C15	1.366383
C13	H35	1.083235
C13	C16	1.337981
C14	C15	1.405890
C14	H36	1.081645
C15	H37	1.081071
C16	H38	1.088726
C16	C17	1.456520
C17	C19	1.397604
C17	C18	1.395447
C18	C20	1.384778
C18	H39	1.083605
C19	C21	1.381258
C19	H40	1.082476
C20	H41	1.081272
C20	C22	1.385686
C21	H42	1.081426
C21	C22	1.390426
C22	H43	1.081504

Total SCF energy

	Value	Units
Total Energy	-868.05726262	Eh
Nuclear Repulsion	1613.51461405	Eh
Electronic Energy	-2481.57187667	Eh
One Electron Energy	-4356.45932902	Eh
Two Electron Energy	1874.88745235	Eh
Potential Energy	-1732.06137633	Eh
Kinetic Energy	864.00411371	Eh
Virial Ratio	2.00469112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.87629	-2.31033	1.56596
y	-6.36027	5.90465	-0.45562
z	-2.69851	2.50192	-0.19659
μ [Debye]			4.17541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.05726262	Eh
Dispersion correction	-0.01916452	Eh
Final Single Point Energy	-868.07642714	Eh
Nuclear Repulsion	1613.51461405	Eh

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