naftifine_CONF207_water

Title:	naftifine_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435961
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_CONF207_water
N	-1.752304	-1.241151	-0.056549
C	-0.929163	-0.427093	-0.944406
C	-1.689510	0.726955	-1.550020
C	-1.520618	2.076483	-1.119105
C	-2.275367	3.105214	-1.753101
C	-1.071511	-2.486467	0.286873
C	-2.578482	0.461279	-2.563573
C	-2.172044	-0.508189	1.122629
C	-0.627491	2.456484	-0.084516
C	-3.182323	2.775249	-2.784615
C	-3.329124	1.476446	-3.182579
C	-2.107055	4.450267	-1.345012
C	0.192850	-2.352030	1.084286
C	-0.485943	3.765778	0.287040
C	-1.229715	4.778533	-0.350533
C	1.391100	-2.715898	0.624025
C	2.669781	-2.647846	1.339075
C	3.801907	-3.206213	0.741173
C	2.814712	-2.053105	2.597151
C	5.035256	-3.183890	1.376371
C	4.045397	-2.029875	3.231814
C	5.162154	-2.596010	2.626611
H	-0.592997	-1.072264	-1.759530
H	-0.014631	-0.074799	-0.452195
H	-0.857939	-3.024426	-0.640313
H	-1.780286	-3.101494	0.849763
H	-2.699834	-0.559240	-2.906494
H	-1.346579	-0.092254	1.714650
H	-2.748681	-1.165707	1.774366
H	-2.824141	0.319846	0.843763
H	-0.041526	1.705244	0.426087
H	-3.751711	3.567060	-3.256153
H	-4.017617	1.221936	-3.977775
H	-2.688527	5.218542	-1.840521
H	0.094545	-1.948414	2.087886
H	0.205593	4.027007	1.077307
H	-1.104426	5.810394	-0.049638
H	1.450408	-3.126497	-0.381409
H	3.711036	-3.667517	-0.235213
H	1.962324	-1.600610	3.088274
H	5.896976	-3.625787	0.893073
H	4.135550	-1.565359	4.205356
H	6.121670	-2.575219	3.126535

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	C2	1.458952
N1	C6	1.460216
N1	C8	1.450474
C2	C3	1.508881
C2	H23	1.092557
C2	H24	1.096700
C3	C4	1.426688
C3	C7	1.374098
C4	C5	1.424740
C4	C9	1.418609
C5	C12	1.415639
C5	C10	1.412610
C6	H25	1.093017
C6	H26	1.094288
C6	C13	1.500850
C7	H27	1.083411
C7	C11	1.406128
C8	H30	1.090247
C8	H29	1.090688
C8	H28	1.097672
C9	C14	1.368335
C9	H31	1.080940
C10	C11	1.366314
C10	H32	1.083289
C11	H33	1.082190
C12	C15	1.366189
C12	H34	1.083460
C13	C16	1.334183
C13	H35	1.086178
C14	H36	1.082120
C14	C15	1.409031
C15	H37	1.082115
C16	H38	1.087661
C16	C17	1.466613
C17	C19	1.399099
C17	C18	1.396771
C18	H39	1.083692
C18	C20	1.387489
C19	C21	1.384891
C19	H40	1.082829
C20	C22	1.387374
C20	H41	1.082318
C21	H42	1.082445
C21	C22	1.390657
C22	H43	1.082140

Solvation input


CPCM Dielectric	-0.02289686Eh
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	-867.67095252	Eh
Nuclear Repulsion	1592.08159756	Eh
Electronic Energy	-2459.75255009	Eh
One Electron Energy	-4334.30095852	Eh
Two Electron Energy	1874.54840843	Eh
Potential Energy	-1731.29058656	Eh
Kinetic Energy	863.61963404	Eh
Virial Ratio	2.00469109
Dispersion correction	-0.018438446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67781	0.99903	0.32122
y	-4.98334	4.98110	-0.00224
z	4.33792	-4.04100	0.29692
μ [Debye]			1.11186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67095252	Eh
Final Single Point Energy	-867.68939097
CPCM Dielectric	-0.02289686	Eh
Nuclear Repulsion	1592.08159756	Eh
Dispersion correction	-0.018438446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License