naftifine_CONF78_water

Title:	naftifine_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435934
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_CONF78_water
N	-1.731189	-1.231033	-0.517396
C	-1.582342	-0.183169	0.485722
C	-2.064026	1.164931	0.026674
C	-1.366764	1.898109	-0.978706
C	-1.862498	3.168947	-1.379320
C	-1.092083	-2.459585	-0.060047
C	-3.183460	1.716108	0.596219
C	-3.131419	-1.485113	-0.793494
C	-0.180656	1.420330	-1.588547
C	-3.025603	3.690706	-0.765885
C	-3.668210	2.980923	0.207634
C	-1.177800	3.899819	-2.378705
C	0.385232	-2.314690	0.106278
C	0.464113	2.153414	-2.548025
C	-0.041824	3.403625	-2.955525
C	1.020150	-2.598082	1.244792
C	2.458172	-2.494807	1.506779
C	2.908666	-2.647277	2.820418
C	3.405206	-2.235763	0.510631
C	4.254435	-2.529767	3.136198
C	4.749033	-2.118503	0.825143
C	5.181103	-2.261145	2.139370
H	-0.526200	-0.112573	0.756056
H	-2.115531	-0.447189	1.413593
H	-1.286572	-3.227869	-0.815281
H	-1.535602	-2.827978	0.879729
H	-3.712118	1.162275	1.362915
H	-3.698312	-1.794889	0.097285
H	-3.224161	-2.275365	-1.539297
H	-3.614251	-0.597372	-1.200738
H	0.225396	0.462506	-1.294308
H	-3.392021	4.661990	-1.075435
H	-4.553765	3.381656	0.683255
H	-1.569074	4.865150	-2.676784
H	0.933051	-1.966511	-0.765285
H	1.369436	1.769990	-3.000334
H	0.474136	3.970084	-3.719621
H	0.422584	-2.917640	2.094982
H	2.190510	-2.854872	3.604902
H	3.095821	-2.126449	-0.521303
H	4.577663	-2.647502	4.162397
H	5.465782	-1.916125	0.039798
H	6.231760	-2.167781	2.380883

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	1.458412
N1	C8	1.449631
N1	C2	1.458225
C2	H23	1.092474
C2	H24	1.102244
C2	C3	1.503369
C3	C7	1.371609
C3	C4	1.426364
C4	C5	1.421715
C4	C9	1.416697
C5	C10	1.414690
C5	C12	1.414834
C6	H26	1.102543
C6	H25	1.094744
C6	C13	1.493693
C7	H27	1.083528
C7	C11	1.409162
C8	H30	1.089522
C8	H29	1.090560
C8	H28	1.100371
C9	H31	1.081148
C9	C14	1.368845
C10	C11	1.365458
C10	H32	1.083271
C11	H33	1.082132
C12	H34	1.083425
C12	C15	1.367250
C13	C16	1.334034
C13	H35	1.086718
C14	H36	1.082223
C14	C15	1.408920
C15	H37	1.082097
C16	C17	1.465336
C16	H38	1.087210
C17	C19	1.398674
C17	C18	1.397082
C18	C20	1.387307
C18	H39	1.083632
C19	C21	1.385113
C19	H40	1.082846
C20	C22	1.387277
C20	H41	1.082323
C21	H42	1.082337
C21	C22	1.390764
C22	H43	1.082093

Solvation input


CPCM Dielectric	-0.02196925Eh
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	-867.67342598	Eh
Nuclear Repulsion	1605.97536165	Eh
Electronic Energy	-2473.64878763	Eh
One Electron Energy	-4362.28226088	Eh
Two Electron Energy	1888.63347325	Eh
Potential Energy	-1731.30112737	Eh
Kinetic Energy	863.62770139	Eh
Virial Ratio	2.00468457
Dispersion correction	-0.018409838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05021	3.80671	-0.24350
y	-7.22126	6.96450	-0.25676
z	1.11811	-0.78127	0.33684
μ [Debye]			1.24179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67342598	Eh
Final Single Point Energy	-867.69183582
CPCM Dielectric	-0.02196925	Eh
Nuclear Repulsion	1605.97536165	Eh
Dispersion correction	-0.018409838	Eh

Report data

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