Flupyrimin_CONF5_water

Title:	Flupyrimin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352742
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_CONF5_water
Cl	4.124302	2.368960	-1.051775
F	0.479580	-4.134425	-0.146937
F	0.672192	-2.761331	1.497490
F	1.300521	-2.173275	-0.477939
O	-1.871985	-3.058821	-0.570494
N	-2.124277	0.967403	0.656425
N	-1.098653	-1.024425	0.263585
N	1.578149	2.699990	-0.629606
C	-1.052837	1.235671	1.624344
C	0.274225	1.481303	0.965992
C	-2.120987	-0.222889	-0.024037
C	-3.054433	1.923519	0.443711
C	-3.155087	-0.414119	-0.966025
C	1.408467	0.775608	1.347984
C	-4.056303	1.756709	-0.463316
C	-4.094875	0.558774	-1.183976
C	0.422000	2.437295	-0.026069
C	2.619710	1.043383	0.739386
C	2.628573	2.015535	-0.247502
C	-1.036840	-2.296910	-0.096597
C	0.367150	-2.853278	0.197993
H	-0.986327	0.400125	2.316798
H	-1.358852	2.108444	2.199066
H	-2.955903	2.821229	1.035320
H	-3.188985	-1.332038	-1.528579
H	1.348213	0.017732	2.118262
H	-4.785409	2.538702	-0.608803
H	-0.424846	3.025196	-0.362915
H	-4.869891	0.394095	-1.920403
H	3.518369	0.511071	1.015811

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	1.734638
F2	C21	1.331524
F3	C21	1.337983
F4	C21	1.338084
O5	C20	1.225787
N6	C9	1.468611
N6	C12	1.350776
N6	C11	1.371071
N7	C20	1.323922
N7	C11	1.330546
N8	C19	1.310676
N8	C17	1.330393
C9	H22	1.087223
C9	H23	1.088891
C9	C10	1.501618
C10	C17	1.385620
C10	C14	1.389399
C11	C13	1.411833
C12	C15	1.361715
C12	H24	1.079626
C13	C16	1.370119
C13	H25	1.077122
C14	C18	1.381740
C14	H26	1.082282
C15	C16	1.398530
C15	H27	1.079016
C16	H29	1.081709
C17	H28	1.084546
C18	C19	1.385318
C18	H30	1.080442
C20	C21	1.538674

Solvation input


CPCM Dielectric	-0.04781335Eh
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	-1500.16158283	Eh
Nuclear Repulsion	1824.44446524	Eh
Electronic Energy	-3324.60604806	Eh
One Electron Energy	-5686.95964198	Eh
Two Electron Energy	2362.35359392	Eh
Potential Energy	-2995.74431248	Eh
Kinetic Energy	1495.58272965	Eh
Virial Ratio	2.00306158
Dispersion correction	-0.014878311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64128	17.72706	-2.91423
y	15.03277	-11.57987	3.45290
z	4.51044	-2.65268	1.85776
μ [Debye]			12.41753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16158283	Eh
Final Single Point Energy	-1500.17646114
CPCM Dielectric	-0.04781335	Eh
Nuclear Repulsion	1824.44446524	Eh
Dispersion correction	-0.014878311	Eh

Report data

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