naftifine_CONF13_water

Title:	naftifine_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466683
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_CONF13_water
N	2.204468	-0.780362	-0.186119
C	1.593698	0.391536	-0.902507
C	1.743613	1.676411	-0.146879
C	0.919004	1.973684	0.978289
C	1.118754	3.203890	1.662643
C	1.782554	-2.085022	-0.811100
C	2.684524	2.585285	-0.559481
C	3.680025	-0.678723	-0.112088
C	-0.096170	1.105236	1.449327
C	2.102593	4.109321	1.201915
C	2.864539	3.810946	0.108732
C	0.323738	3.511214	2.790837
C	0.335030	-2.348386	-0.588666
C	-0.851672	1.432194	2.543356
C	-0.637440	2.643120	3.228573
C	-0.547123	-2.417103	-1.587339
C	-1.984299	-2.672982	-1.472933
C	-2.628382	-2.891431	-0.250726
C	-2.754627	-2.674068	-2.637774
C	-3.997531	-3.089387	-0.200337
C	-4.126788	-2.873762	-2.587632
C	-4.754125	-3.077798	-1.367550
H	0.548422	0.146736	-1.084299
H	2.092483	0.447028	-1.869391
H	2.395442	-2.853132	-0.339087
H	2.042725	-2.031777	-1.868023
H	3.302166	2.356019	-1.419291
H	4.061804	-1.524730	0.451709
H	3.957130	0.243170	0.389588
H	4.084994	-0.688952	-1.120785
H	-0.305397	0.171281	0.942813
H	2.237725	5.045842	1.729228
H	3.613500	4.506702	-0.244905
H	0.488052	4.452158	3.301985
H	0.034882	-2.500641	0.443517
H	-1.620957	0.751838	2.883933
H	-1.239972	2.886395	4.093580
H	-0.184999	-2.261722	-2.600034
H	-2.063211	-2.903220	0.672380
H	-2.271646	-2.509907	-3.593813
H	-4.479337	-3.251503	0.755115
H	-4.705337	-2.866239	-3.502041
H	-5.824800	-3.228182	-1.322440
H	1.855771	-0.786650	0.777323

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	1.503195
N1	C8	1.480905
N1	H44	1.024622
N1	C6	1.506901
C2	C3	1.498116
C2	H24	1.089372
C2	H23	1.088842
C3	C7	1.371716
C3	C4	1.426308
C4	C5	1.421846
C4	C9	1.416565
C5	C10	1.414219
C5	C12	1.413973
C6	H26	1.089775
C6	H25	1.090147
C6	C13	1.488006
C7	C11	1.407536
C7	H27	1.083198
C8	H29	1.085520
C8	H28	1.085979
C8	H30	1.087002
C9	C14	1.369155
C9	H31	1.082869
C10	C11	1.365518
C10	H32	1.083232
C11	H33	1.081701
C12	H34	1.083350
C12	C15	1.367137
C13	H35	1.085667
C13	C16	1.334265
C14	C15	1.407750
C14	H36	1.081978
C15	H37	1.081880
C16	H38	1.086659
C16	C17	1.464253
C17	C19	1.396517
C17	C18	1.398697
C18	C20	1.384303
C18	H39	1.082443
C19	H40	1.083619
C19	C21	1.387522
C20	C22	1.391027
C20	H41	1.082269
C21	C22	1.387005
C21	H42	1.082090
C22	H43	1.082125

Solvation input


CPCM Dielectric	-0.11082188Eh
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	-868.14214659	Eh
Nuclear Repulsion	1638.30838129	Eh
Electronic Energy	-2506.45052788	Eh
One Electron Energy	-4405.50259122	Eh
Two Electron Energy	1899.05206334	Eh
Potential Energy	-1732.10738913	Eh
Kinetic Energy	863.96524253	Eh
Virial Ratio	2.00483457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52398	-3.67914	3.84484
y	-6.16898	4.84310	-1.32588
z	-2.63441	2.19021	-0.44420
μ [Debye]			10.39905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14214659	Eh
Dispersion correction	-0.01982891	Eh
Final Single Point Energy	-868.1619755	Eh
CPCM Dielectric	-0.11082188	Eh
Nuclear Repulsion	1638.30838129	Eh

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