fenarimol_CONF15_octanol

Title:	fenarimol_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437719
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF15_octanol
Cl	3.198158	0.816670	1.540114
Cl	-5.394512	-0.344071	-1.330271
O	0.268115	0.541510	2.045984
N	1.584780	-3.336106	1.364692
N	2.418022	-2.645640	-0.729148
C	0.279408	0.141159	0.696464
C	-1.153748	-0.021325	0.185233
C	1.009205	1.261953	-0.047178
C	1.028119	-1.177428	0.529517
C	-1.472127	-0.871255	-0.869314
C	-2.175119	0.733835	0.756301
C	2.312171	1.636784	0.296985
C	0.403799	1.962924	-1.085905
C	0.962219	-2.173616	1.493109
C	1.790684	-1.485387	-0.587452
C	-2.770171	-0.971140	-1.345151
C	-3.480371	0.635766	0.300359
C	2.969612	2.666791	-0.358267
C	1.051677	2.993123	-1.751575
C	-3.768781	-0.218213	-0.750800
C	2.336829	3.350006	-1.384258
C	2.284971	-3.516285	0.256348
H	-0.713192	-1.473894	-1.349173
H	-1.967885	1.424657	1.562267
H	-0.599491	1.706082	-1.394084
H	-0.369645	0.013343	2.539804
H	0.394576	-2.044127	2.407803
H	1.909357	-0.775849	-1.399944
H	-2.993409	-1.636705	-2.167708
H	-4.259129	1.227564	0.761445
H	3.976693	2.933150	-0.067525
H	0.545086	3.512237	-2.553913
H	2.854894	4.152607	-1.891897
H	2.798535	-4.464250	0.148816

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.732896
Cl2	C20	1.730499
O3	H26	0.964135
O3	C6	1.407698
N4	C22	1.323313
N4	C14	1.324936
N5	C22	1.321714
N5	C15	1.326581
C6	C7	1.530260
C6	C9	1.525487
C6	C8	1.530290
C7	C10	1.391336
C7	C11	1.392689
C8	C12	1.398809
C8	C13	1.391701
C9	C14	1.387531
C9	C15	1.387070
C10	C16	1.386115
C10	H23	1.081398
C11	H24	1.081555
C11	C17	1.386068
C12	C18	1.386542
C13	H25	1.080524
C13	C19	1.387145
C14	H27	1.084274
C15	H28	1.085205
C16	H29	1.081394
C16	C20	1.384693
C17	H30	1.081337
C17	C20	1.384701
C18	H31	1.081522
C18	C21	1.385588
C19	H32	1.081601
C19	C21	1.383439
C21	H33	1.081784
C22	H34	1.083489

Solvation input


CPCM Dielectric	-0.02550970Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.24272312	Eh
Nuclear Repulsion	2001.42069953	Eh
Electronic Energy	-3761.66342265	Eh
One Electron Energy	-6389.80825161	Eh
Two Electron Energy	2628.14482896	Eh
Potential Energy	-3515.59819125	Eh
Kinetic Energy	1755.35546814	Eh
Virial Ratio	2.00278420
Dispersion correction	-0.019772673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.36471	-5.12074	-0.75603
y	3.48550	-2.32860	1.15690
z	-3.48352	3.01145	-0.47207
μ [Debye]			3.71211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24272312	Eh
Final Single Point Energy	-1760.26249579
CPCM Dielectric	-0.0255097	Eh
Nuclear Repulsion	2001.42069953	Eh
Dispersion correction	-0.019772673	Eh

Report data

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