Flupyrimin_CONF26_octanol

Title:	Flupyrimin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352769
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_CONF26_octanol
Cl	4.059480	3.208867	1.736726
F	0.683139	-3.155913	-1.534372
F	-0.266770	-4.770676	-0.475570
F	0.756982	-3.221296	0.618562
O	-2.380762	-3.242973	-0.238220
N	-1.635686	0.843399	-0.688164
N	-1.043191	-1.347911	-0.424259
N	2.369283	1.377688	0.998245
C	-0.423734	1.040180	-1.501462
C	0.708543	1.623121	-0.704893
C	-1.942404	-0.396314	-0.194154
C	-2.406676	1.928756	-0.455910
C	-3.137208	-0.497769	0.557204
C	1.144971	2.923422	-0.930795
C	-3.552063	1.851468	0.272958
C	-3.916088	0.601501	0.790267
C	1.369253	0.890203	0.274500
C	2.193594	3.439035	-0.189970
C	2.754724	2.608799	0.765387
C	-1.321920	-2.643574	-0.345430
C	-0.024881	-3.462940	-0.442305
H	-0.691593	1.709248	-2.317735
H	-0.149936	0.081910	-1.932235
H	-2.058753	2.855905	-0.888588
H	-3.413974	-1.455216	0.967111
H	0.674135	3.535023	-1.690549
H	-4.148482	2.735838	0.437038
H	1.087905	-0.136125	0.479754
H	-4.816358	0.500789	1.382195
H	2.555062	4.444704	-0.350307

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	1.733773
F2	C21	1.337224
F3	C21	1.330335
F4	C21	1.339828
O5	C20	1.221442
N6	C12	1.351432
N6	C9	1.472754
N6	C11	1.369310
N7	C11	1.329312
N7	C20	1.327647
N8	C17	1.327218
N8	C19	1.310886
C9	H22	1.088899
C9	C10	1.502130
C9	H23	1.085731
C10	C14	1.390066
C10	C17	1.390294
C11	C13	1.415058
C12	C15	1.359828
C12	H24	1.080678
C13	C16	1.367248
C13	H25	1.077649
C14	C18	1.383578
C14	H26	1.083037
C15	C16	1.400907
C15	H27	1.079235
C16	H29	1.082131
C17	H28	1.083806
C18	C19	1.384509
C18	H30	1.080619
C20	C21	1.537223

Solvation input


CPCM Dielectric	-0.03960445Eh
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	-1500.16578644	Eh
Nuclear Repulsion	1774.01879735	Eh
Electronic Energy	-3274.18458378	Eh
One Electron Energy	-5585.70603133	Eh
Two Electron Energy	2311.52144754	Eh
Potential Energy	-2995.75325927	Eh
Kinetic Energy	1495.58747284	Eh
Virial Ratio	2.00306121
Dispersion correction	-0.013810766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99484	14.81517	-2.17967
y	19.42795	-14.49902	4.92893
z	-4.72438	3.37864	-1.34575
μ [Debye]			14.11931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16578644	Eh
Final Single Point Energy	-1500.1795972
CPCM Dielectric	-0.03960445	Eh
Nuclear Repulsion	1774.01879735	Eh
Dispersion correction	-0.013810766	Eh

Report data

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