naftifine_CONF3_water

Title:	naftifine_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435954
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_CONF3_water
N	-3.119465	-0.787355	0.723173
C	-3.128209	-0.176219	-0.604984
C	-1.779956	0.216348	-1.142989
C	-0.997700	1.250106	-0.550433
C	0.300034	1.518422	-1.065780
C	-2.174528	-1.892435	0.844126
C	-1.281902	-0.454223	-2.230759
C	-4.467524	-1.230093	1.024382
C	-1.452182	2.020243	0.547028
C	0.779520	0.779246	-2.172111
C	-0.002359	-0.179240	-2.750667
C	1.099232	2.514804	-0.457544
C	-0.776312	-1.426473	1.096981
C	-0.660477	2.985643	1.109493
C	0.633967	3.231045	0.610262
C	0.305431	-1.900884	0.479880
C	1.679588	-1.421764	0.651285
C	2.039661	-0.440781	1.581844
C	2.672565	-1.913310	-0.200178
C	3.337961	0.037632	1.642447
C	3.972855	-1.434142	-0.140946
C	4.311983	-0.452056	0.779254
H	-3.781275	0.700764	-0.559239
H	-3.587572	-0.857681	-1.338285
H	-2.205795	-2.577112	-0.018005
H	-2.490736	-2.483750	1.709511
H	-1.875930	-1.236607	-2.687381
H	-4.834975	-2.009230	0.340288
H	-5.158272	-0.387944	0.961880
H	-4.520702	-1.623764	2.039572
H	-2.438649	1.843897	0.950601
H	1.772750	0.986913	-2.551600
H	0.359680	-0.740161	-3.602378
H	2.090855	2.699633	-0.853222
H	-0.681349	-0.650144	1.849963
H	-1.028912	3.562544	1.947764
H	1.254071	3.988803	1.070964
H	0.174358	-2.663886	-0.283103
H	1.300539	-0.034116	2.260695
H	2.414221	-2.671246	-0.930514
H	3.591270	0.801788	2.366063
H	4.720707	-1.825741	-0.818502
H	5.323575	-0.070595	0.825612

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	1.459019
N1	C8	1.450520
N1	C2	1.462041
C2	C3	1.503777
C2	H23	1.094389
C2	H24	1.101424
C3	C4	1.425378
C3	C7	1.371483
C4	C9	1.415657
C4	C5	1.421861
C5	C12	1.414725
C5	C10	1.414304
C6	H26	1.094775
C6	C13	1.495348
C6	H25	1.101376
C7	C11	1.408244
C7	H27	1.083281
C8	H30	1.090145
C8	H28	1.100027
C8	H29	1.090988
C9	H31	1.080318
C9	C14	1.369365
C10	C11	1.365561
C10	H32	1.083348
C11	H33	1.082181
C12	C15	1.367363
C12	H34	1.083531
C13	H35	1.085673
C13	C16	1.332684
C14	H36	1.082246
C14	C15	1.408914
C15	H37	1.082115
C16	C17	1.465347
C16	H38	1.086966
C17	C18	1.399257
C17	C19	1.397358
C18	C20	1.384967
C18	H39	1.082828
C19	C21	1.387034
C19	H40	1.083789
C20	H41	1.082460
C20	C22	1.390545
C21	C22	1.387901
C21	H42	1.082458
C22	H43	1.082118

Solvation input


CPCM Dielectric	-0.02207768Eh
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	-867.66831667	Eh
Nuclear Repulsion	1757.75452568	Eh
Electronic Energy	-2625.42284235	Eh
One Electron Energy	-4666.70137660	Eh
Two Electron Energy	2041.27853425	Eh
Potential Energy	-1731.30390919	Eh
Kinetic Energy	863.63559252	Eh
Virial Ratio	2.00466947
Dispersion correction	-0.024890430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99928	8.49718	-0.50210
y	-5.15261	4.81651	-0.33610
z	2.42100	-2.65495	-0.23395
μ [Debye]			1.64689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66831667	Eh
Final Single Point Energy	-867.6932071
CPCM Dielectric	-0.02207768	Eh
Nuclear Repulsion	1757.75452568	Eh
Dispersion correction	-0.024890430	Eh

Report data

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