naftifine_CONF15_water

Title:	naftifine_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466685
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_CONF15_water
N	2.189469	-0.929476	-0.192373
C	3.065240	0.182004	0.315592
C	2.342425	1.491700	0.407932
C	1.281668	1.694722	1.339080
C	0.569922	2.924977	1.302823
C	1.550567	-0.639054	-1.522152
C	2.689354	2.498697	-0.456437
C	2.932128	-2.212489	-0.207738
C	0.890462	0.726394	2.295870
C	0.961099	3.933062	0.391399
C	2.010329	3.731750	-0.458591
C	-0.520990	3.124563	2.179585
C	0.371233	-1.531527	-1.735750
C	-0.170212	0.948868	3.132515
C	-0.893348	2.154839	3.068393
C	-0.832964	-1.177060	-1.280721
C	-2.070806	-1.953532	-1.352386
C	-2.208205	-3.101569	-2.138162
C	-3.162984	-1.531387	-0.591260
C	-3.399975	-3.806421	-2.150335
C	-4.354657	-2.241020	-0.598985
C	-4.476623	-3.382253	-1.378507
H	3.906250	0.254608	-0.372462
H	3.447974	-0.153906	1.279595
H	2.323476	-0.762190	-2.279492
H	1.241157	0.403422	-1.509634
H	3.493627	2.337595	-1.163445
H	3.765894	-2.126517	-0.899258
H	2.266082	-3.009921	-0.524226
H	3.296724	-2.422195	0.793763
H	1.442511	-0.199608	2.402012
H	0.414000	4.867771	0.380184
H	2.312199	4.505339	-1.151560
H	-1.058489	4.063826	2.134460
H	0.536694	-2.478937	-2.235002
H	-0.451632	0.192492	3.853019
H	-1.734004	2.313875	3.730394
H	-0.922625	-0.218372	-0.774145
H	-1.385110	-3.444006	-2.752634
H	-3.071550	-0.640370	0.018531
H	-3.492590	-4.690896	-2.766881
H	-5.187035	-1.901089	0.003168
H	-5.405401	-3.937200	-1.390445
H	1.419330	-1.048122	0.470492

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	1.503460
N1	H44	1.023025
N1	C6	1.503613
N1	C8	1.482532
C2	H23	1.089031
C2	C3	1.498763
C2	H24	1.090240
C3	C4	1.425994
C3	C7	1.371691
C4	C5	1.421768
C4	C9	1.416386
C5	C10	1.414195
C5	C12	1.413731
C6	H25	1.089089
C6	H26	1.087496
C6	C13	1.494309
C7	H27	1.082899
C7	C11	1.407657
C8	H28	1.086626
C8	H29	1.086131
C8	H30	1.086237
C9	H31	1.083284
C9	C14	1.369123
C10	C11	1.365245
C10	H32	1.083108
C11	H33	1.081560
C12	C15	1.367112
C12	H34	1.083123
C13	H35	1.083612
C13	C16	1.335211
C14	H36	1.081863
C14	C15	1.407623
C15	H37	1.081776
C16	H38	1.087999
C16	C17	1.462976
C17	C19	1.396557
C17	C18	1.397967
C18	H39	1.082739
C18	C20	1.384659
C19	H40	1.083567
C19	C21	1.386983
C20	H41	1.082129
C20	C22	1.390974
C21	C22	1.387423
C21	H42	1.082125
C22	H43	1.082006

Solvation input


CPCM Dielectric	-0.10759040Eh
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	-868.13866242	Eh
Nuclear Repulsion	1662.37299138	Eh
Electronic Energy	-2530.51165380	Eh
One Electron Energy	-4453.53012340	Eh
Two Electron Energy	1923.01846960	Eh
Potential Energy	-1732.11791012	Eh
Kinetic Energy	863.97924770	Eh
Virial Ratio	2.00481425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.96119	-3.21414	3.74705
y	-7.66102	6.12100	-1.54002
z	-2.67616	2.32262	-0.35354
μ [Debye]			10.33641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.13866242	Eh
Dispersion correction	-0.0203595	Eh
Final Single Point Energy	-868.15902192	Eh
CPCM Dielectric	-0.1075904	Eh
Nuclear Repulsion	1662.37299138	Eh

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