naftifine_CONF68_water

Title:	naftifine_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF68_water
N	-1.986988	-0.840439	0.493050
C	-1.310731	-0.706894	-0.793369
C	-1.716898	0.518322	-1.563957
C	-1.310082	1.821911	-1.152828
C	-1.713283	2.948320	-1.921938
C	-1.408800	-1.946365	1.248396
C	-2.475918	0.384581	-2.698668
C	-3.405894	-1.068403	0.304659
C	-0.500306	2.046662	-0.012440
C	-2.499498	2.757299	-3.082254
C	-2.870081	1.499929	-3.464339
C	-1.312684	4.244345	-1.520570
C	0.026640	-1.711981	1.587373
C	-0.122444	3.312007	0.347233
C	-0.537066	4.425946	-0.409361
C	0.994069	-2.590973	1.323839
C	2.421657	-2.438412	1.617205
C	3.250359	-3.559888	1.532750
C	3.001893	-1.211436	1.954755
C	4.610724	-3.466791	1.787969
C	4.360951	-1.116961	2.205757
C	5.172281	-2.243419	2.125266
H	-1.488949	-1.593192	-1.423450
H	-0.233321	-0.677371	-0.616107
H	-1.513318	-2.906415	0.717105
H	-1.981670	-2.042651	2.176296
H	-2.781061	-0.605839	-3.014943
H	-3.894919	-1.182709	1.272569
H	-3.622582	-1.968648	-0.289781
H	-3.872063	-0.220576	-0.196300
H	-0.172014	1.207328	0.584961
H	-2.796675	3.622547	-3.662459
H	-3.467137	1.351344	-4.354644
H	-1.631093	5.093759	-2.112957
H	0.251269	-0.771521	2.083749
H	0.498592	3.461256	1.220828
H	-0.236710	5.421556	-0.110032
H	0.720050	-3.526433	0.842324
H	2.818940	-4.517147	1.264449
H	2.392259	-0.317797	2.005380
H	5.232174	-4.350215	1.719352
H	4.792945	-0.156739	2.456706
H	6.234329	-2.164738	2.316901

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C6	1.458740
N1	C2	1.459463
N1	C8	1.449397
C2	H23	1.101947
C2	C3	1.503307
C2	H24	1.092294
C3	C4	1.426138
C3	C7	1.371702
C4	C5	1.422286
C4	C9	1.416593
C5	C12	1.414658
C5	C10	1.414552
C6	H25	1.102221
C6	H26	1.094737
C6	C13	1.493429
C7	C11	1.409119
C7	H27	1.083547
C8	H30	1.089534
C8	H29	1.100343
C8	H28	1.090441
C9	C14	1.368664
C9	H31	1.081270
C10	H32	1.083331
C10	C11	1.365394
C11	H33	1.082218
C12	C15	1.367241
C12	H34	1.083425
C13	C16	1.333415
C13	H35	1.086882
C14	C15	1.408973
C14	H36	1.082187
C15	H37	1.082151
C16	C17	1.465383
C16	H38	1.087211
C17	C19	1.398601
C17	C18	1.396993
C18	H39	1.083722
C18	C20	1.387226
C19	C21	1.385268
C19	H40	1.082962
C20	H41	1.082288
C20	C22	1.387716
C21	H42	1.082414
C21	C22	1.390555
C22	H43	1.082063

Solvation input


CPCM Dielectric	-0.02217870Eh
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	-867.67332377	Eh
Nuclear Repulsion	1608.15125551	Eh
Electronic Energy	-2475.82457927	Eh
One Electron Energy	-4366.56467904	Eh
Two Electron Energy	1890.74009977	Eh
Potential Energy	-1731.30300308	Eh
Kinetic Energy	863.62967932	Eh
Virial Ratio	2.00468215
Dispersion correction	-0.018577849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41793	4.26845	-0.14947
y	-6.70844	6.26125	-0.44719
z	2.51341	-2.67713	-0.16372
μ [Debye]			1.26867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67332377	Eh
Final Single Point Energy	-867.69190162
CPCM Dielectric	-0.0221787	Eh
Nuclear Repulsion	1608.15125551	Eh
Dispersion correction	-0.018577849	Eh

Report data

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