Flupyrimin_CONF38_water

Title:	Flupyrimin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352746
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_CONF38_water
Cl	4.004660	3.423986	-0.790915
F	-0.683011	-4.115812	0.819136
F	1.125278	-3.093238	0.244299
F	0.166522	-4.444732	-1.129272
O	-1.210545	-2.389237	-1.948703
N	-1.752266	0.648024	0.849356
N	-1.118645	-1.450319	0.178526
N	2.497869	1.372556	-0.259700
C	-0.595008	0.678449	1.763352
C	0.564144	1.409003	1.150154
C	-1.942291	-0.414922	0.009309
C	-2.555360	1.735387	0.835368
C	-3.034094	-0.327899	-0.881835
C	0.762485	2.766362	1.380367
C	-3.610359	1.837103	-0.017664
C	-3.848984	0.771687	-0.892819
C	1.470971	0.761746	0.323228
C	1.828496	3.414586	0.785028
C	2.653939	2.653335	-0.025895
C	-0.900940	-2.354201	-0.762359
C	-0.063252	-3.516143	-0.204150
H	-0.331200	-0.343643	2.012125
H	-0.918741	1.176168	2.675170
H	-2.309751	2.512075	1.544939
H	-3.232769	-1.152190	-1.546535
H	0.089881	3.317149	2.026241
H	-4.235007	2.716640	0.000771
H	1.375623	-0.298757	0.126279
H	-4.683357	0.809889	-1.580206
H	2.009547	4.467198	0.947661

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	1.733091
F2	C21	1.338215
F3	C21	1.338865
F4	C21	1.330761
O5	C20	1.226579
N6	C9	1.474978
N6	C12	1.351856
N6	C11	1.368080
N7	C20	1.322748
N7	C11	1.333819
N8	C17	1.329441
N8	C19	1.311266
C9	C10	1.501118
C9	H22	1.084507
C9	H23	1.088090
C10	C14	1.390957
C10	C17	1.387474
C11	C13	1.412000
C12	H24	1.080305
C12	C15	1.360527
C13	H25	1.077383
C13	C16	1.368669
C14	H26	1.083012
C14	C18	1.382390
C15	H27	1.078939
C15	C16	1.399267
C16	H29	1.081729
C17	H28	1.082842
C18	H30	1.080380
C18	C19	1.385083
C20	C21	1.537344

Solvation input


CPCM Dielectric	-0.05129754Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16173304	Eh
Nuclear Repulsion	1782.00542518	Eh
Electronic Energy	-3282.16715822	Eh
One Electron Energy	-5601.80284567	Eh
Two Electron Energy	2319.63568745	Eh
Potential Energy	-2995.74511955	Eh
Kinetic Energy	1495.58338651	Eh
Virial Ratio	2.00306124
Dispersion correction	-0.014033658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.51111	14.24700	-3.26412
y	18.61111	-14.05960	4.55150
z	6.94650	-3.94085	3.00565
μ [Debye]			16.15683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16173304	Eh
Final Single Point Energy	-1500.1757667
CPCM Dielectric	-0.05129754	Eh
Nuclear Repulsion	1782.00542518	Eh
Dispersion correction	-0.014033658	Eh

Report data

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