Flupyrimin_CONF9_octanol

Title:	Flupyrimin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352758
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF9_octanol
Cl	3.853141	2.210057	2.020077
F	1.482569	-2.451434	-0.601852
F	-0.100753	-3.238181	-1.833294
F	0.348970	-4.158107	0.058306
O	-1.073543	-2.328504	1.275863
N	-1.940777	1.063453	-0.919195
N	-1.040277	-1.014995	-0.638571
N	1.464277	2.665565	1.107815
C	-0.728490	1.406679	-1.671141
C	0.461203	1.570944	-0.767215
C	-2.027277	-0.175938	-0.345192
C	-2.912871	1.994017	-0.785100
C	-3.184666	-0.440454	0.423235
C	1.621441	0.830053	-0.950401
C	-4.034967	1.754540	-0.054803
C	-4.164935	0.502602	0.560633
C	0.443275	2.481069	0.279451
C	2.696481	1.017646	-0.100984
C	2.544066	1.949137	0.913708
C	-0.740974	-2.053046	0.132813
C	0.254799	-2.989211	-0.570251
H	-0.934300	2.332794	-2.206331
H	-0.541548	0.633143	-2.412778
H	-2.743861	2.934166	-1.289173
H	-3.293197	-1.408810	0.884646
H	1.688829	0.111044	-1.756005
H	-4.792598	2.518358	0.033330
H	-0.431986	3.094151	0.468561
H	-5.045859	0.274864	1.146321
H	3.611040	0.453999	-0.217465

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	C19	1.733727
F2	C21	1.340754
F3	C21	1.335545
F4	C21	1.330515
O5	C20	1.221901
N6	C12	1.352367
N6	C9	1.467265
N6	C11	1.368595
N7	C20	1.327466
N7	C11	1.328253
N8	C19	1.310302
N8	C17	1.327656
C9	H23	1.087810
C9	H22	1.089254
C9	C10	1.503142
C10	C17	1.387140
C10	C14	1.388751
C11	C13	1.414213
C12	C15	1.360067
C12	H24	1.080062
C13	C16	1.367172
C13	H25	1.078143
C14	C18	1.382900
C14	H26	1.081902
C15	C16	1.401072
C15	H27	1.079440
C16	H29	1.082092
C17	H28	1.085225
C18	C19	1.385823
C18	H30	1.080594
C20	C21	1.536967

Solvation input


CPCM Dielectric	-0.03988525Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16704543	Eh
Nuclear Repulsion	1822.26552882	Eh
Electronic Energy	-3322.43257426	Eh
One Electron Energy	-5682.56216573	Eh
Two Electron Energy	2360.12959147	Eh
Potential Energy	-2995.75995529	Eh
Kinetic Energy	1495.59290985	Eh
Virial Ratio	2.00305841
Dispersion correction	-0.014826533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.52645	15.69339	-2.83306
y	16.44246	-13.44006	3.00240
z	-5.50993	2.98047	-2.52946
μ [Debye]			12.30577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16704543	Eh
Final Single Point Energy	-1500.18187197
CPCM Dielectric	-0.03988525	Eh
Nuclear Repulsion	1822.26552882	Eh
Dispersion correction	-0.014826533	Eh

Report data

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