fenarimol_CONF4_octanol

Title:	fenarimol_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212660
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF4_octanol
Cl	0.663576	0.421278	-2.216036
Cl	-5.382392	0.178057	0.098658
O	0.742849	-0.099903	2.314029
N	1.391947	-3.307985	-0.878986
N	3.210623	-2.702384	0.493012
C	0.593846	-0.044977	0.911514
C	-0.901197	0.020885	0.618059
C	1.384252	1.135382	0.326799
C	1.271953	-1.318157	0.419666
C	-1.706258	-1.047237	1.014588
C	-1.518410	1.154303	0.104727
C	1.492937	1.392207	-1.042318
C	2.095386	1.976066	1.180446
C	0.737024	-2.222550	-0.483736
C	2.547874	-1.623341	0.880723
C	-3.080121	-1.011095	0.852799
C	-2.895872	1.212873	-0.053745
C	2.260551	2.436981	-1.534597
C	2.867081	3.024436	0.702817
C	-3.665604	0.123050	0.310903
C	2.951841	3.257531	-0.659113
C	2.597428	-3.494472	-0.372838
H	-1.267188	-1.931310	1.460276
H	-0.940210	2.024906	-0.173968
H	2.062176	1.805313	2.246812
H	0.200645	0.589053	2.717750
H	-0.249600	-2.082247	-0.907634
H	3.060153	-0.973796	1.582062
H	-3.683852	-1.856574	1.153610
H	-3.354616	2.104619	-0.458983
H	2.318363	2.605622	-2.601536
H	3.404897	3.652191	1.400700
H	3.552416	4.069554	-1.046685
H	3.134492	-4.379194	-0.694162

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	1.734404
Cl2	C20	1.730732
O3	C6	1.411477
O3	H26	0.965213
N4	C14	1.327899
N4	C22	1.320662
N5	C15	1.324345
N5	C22	1.324050
C6	C8	1.536190
C6	C7	1.524994
C6	C9	1.524051
C7	C10	1.395078
C7	C11	1.388920
C8	C12	1.397230
C8	C13	1.393260
C9	C15	1.390570
C9	C14	1.385717
C10	C16	1.383829
C10	H23	1.083054
C11	C17	1.387784
C11	H24	1.081636
C12	C18	1.386767
C13	C19	1.386623
C13	H25	1.080461
C14	H27	1.082960
C15	H28	1.084534
C16	C20	1.386624
C16	H29	1.081579
C17	C20	1.383174
C17	H30	1.081608
C18	C21	1.384795
C18	H31	1.081730
C19	C21	1.384330
C19	H32	1.081833
C21	H33	1.081797
C22	H34	1.083707

Solvation input


CPCM Dielectric	-0.02392175Eh
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	-1760.24366253	Eh
Nuclear Repulsion	2018.19303405	Eh
Electronic Energy	-3778.43669658	Eh
One Electron Energy	-6423.38757886	Eh
Two Electron Energy	2644.95088228	Eh
Potential Energy	-3515.58922830	Eh
Kinetic Energy	1755.34556577	Eh
Virial Ratio	2.00279039
Dispersion correction	-0.020088898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.05083	-13.91725	0.13358
y	4.41903	-2.31370	2.10533
z	7.27815	-6.56120	0.71695
μ [Debye]			5.66329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24366253	Eh
Final Single Point Energy	-1760.26375143
CPCM Dielectric	-0.02392175	Eh
Nuclear Repulsion	2018.19303405	Eh
Dispersion correction	-0.020088898	Eh

Report data

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