naftifine_CONF1_water

Title:	naftifine_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435999
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_CONF1_water
N	-3.112588	-0.779669	0.713082
C	-3.088230	-0.226521	-0.639704
C	-1.734743	0.200614	-1.136885
C	-1.013878	1.274442	-0.537985
C	0.294189	1.577072	-1.005342
C	-2.171318	-1.877820	0.902497
C	-1.170728	-0.472447	-2.190233
C	-4.466113	-1.219127	0.995814
C	-1.542596	2.055398	0.517943
C	0.844780	0.831412	-2.072959
C	0.119413	-0.164327	-2.662750
C	1.030600	2.616915	-0.389959
C	-0.767261	-1.410341	1.117598
C	-0.811721	3.064000	1.086474
C	0.493965	3.343451	0.636414
C	0.300583	-1.942671	0.524036
C	1.683788	-1.475121	0.641952
C	2.067541	-0.421106	1.478198
C	2.660496	-2.055414	-0.171702
C	3.371710	0.044588	1.480276
C	3.967704	-1.591432	-0.168453
C	4.329603	-0.534441	0.655044
H	-3.775303	0.625169	-0.657552
H	-3.489896	-0.955276	-1.361498
H	-2.209975	-2.614290	0.083988
H	-2.489531	-2.410785	1.804288
H	-1.717470	-1.285847	-2.651820
H	-4.542991	-1.574392	2.023696
H	-4.810432	-2.027138	0.333513
H	-5.159875	-0.384864	0.882781
H	-2.538812	1.854227	0.883730
H	1.845875	1.064163	-2.415325
H	0.535259	-0.729629	-3.486496
H	2.031778	2.826597	-0.747277
H	-0.654923	-0.586135	1.815139
H	-1.237108	3.649488	1.891153
H	1.065894	4.135773	1.101317
H	0.147567	-2.754483	-0.182446
H	1.341414	0.055547	2.124808
H	2.383772	-2.871686	-0.828802
H	3.642684	0.868290	2.128187
H	4.702297	-2.051933	-0.816526
H	5.346180	-0.163686	0.655726

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	1.458699
N1	C8	1.450893
N1	C2	1.461710
C2	C3	1.503849
C2	H23	1.094424
C2	H24	1.101547
C3	C4	1.425284
C3	C7	1.371374
C4	C9	1.415775
C4	C5	1.421635
C5	C12	1.415016
C5	C10	1.413848
C6	H26	1.094778
C6	C13	1.495387
C6	H25	1.101744
C7	C11	1.408075
C7	H27	1.083332
C8	H28	1.090259
C8	H29	1.100036
C8	H30	1.090906
C9	H31	1.080146
C9	C14	1.369191
C10	C11	1.365836
C10	H32	1.083318
C11	H33	1.082151
C12	C15	1.367214
C12	H34	1.083513
C13	H35	1.085587
C13	C16	1.332660
C14	H36	1.082247
C14	C15	1.409065
C15	H37	1.082133
C16	C17	1.464842
C16	H38	1.087000
C17	C18	1.399114
C17	C19	1.397402
C18	C20	1.384822
C18	H39	1.082849
C19	C21	1.387113
C19	H40	1.083816
C20	H41	1.082451
C20	C22	1.390626
C21	C22	1.387929
C21	H42	1.082445
C22	H43	1.082076

Solvation input


CPCM Dielectric	-0.02191783Eh
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	-867.66838670	Eh
Nuclear Repulsion	1755.76355938	Eh
Electronic Energy	-2623.43194609	Eh
One Electron Energy	-4662.66815951	Eh
Two Electron Energy	2039.23621343	Eh
Potential Energy	-1731.30739095	Eh
Kinetic Energy	863.63900424	Eh
Virial Ratio	2.00466559
Dispersion correction	-0.024792895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.97831	8.47571	-0.50261
y	-5.22016	4.88334	-0.33682
z	2.33567	-2.56475	-0.22907
μ [Debye]			1.64440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6683867	Eh
Final Single Point Energy	-867.6931796
CPCM Dielectric	-0.02191783	Eh
Nuclear Repulsion	1755.76355938	Eh
Dispersion correction	-0.024792895	Eh

Report data

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