Flupyrimin_CONF45_water

Title:	Flupyrimin_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352744
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_CONF45_water
Cl	3.937322	2.957589	1.843424
F	0.221012	-4.442567	0.527601
F	1.322554	-2.891149	-0.475695
F	-0.360756	-3.826703	-1.447857
O	-1.291156	-2.532504	1.453229
N	-1.704647	0.823530	-0.972086
N	-0.985351	-1.299930	-0.495524
N	1.509787	2.156652	1.358071
C	-0.449633	1.048817	-1.684525
C	0.659162	1.526733	-0.788803
C	-1.913825	-0.360935	-0.316993
C	-2.582919	1.852055	-0.912855
C	-3.122488	-0.473620	0.405794
C	1.904774	1.799002	-1.350221
C	-3.747986	1.759907	-0.218239
C	-4.018229	0.559524	0.449177
C	0.520535	1.728355	0.574027
C	2.936218	2.247844	-0.551258
C	2.667817	2.400597	0.801003
C	-0.843850	-2.326730	0.330124
C	0.096033	-3.384734	-0.270745
H	-0.640812	1.787874	-2.462109
H	-0.160760	0.127197	-2.184045
H	-2.302126	2.744175	-1.453435
H	-3.342149	-1.396450	0.916714
H	2.067045	1.664041	-2.412413
H	-4.430019	2.595878	-0.197205
H	-0.418930	1.548323	1.082699
H	-4.938889	0.443256	1.005001
H	3.910167	2.470872	-0.962259

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	1.734510
F2	C21	1.331160
F3	C21	1.337903
F4	C21	1.337754
O5	C20	1.226291
N6	C12	1.353785
N6	C9	1.460611
N6	C11	1.369620
N7	C20	1.325155
N7	C11	1.332535
N8	C17	1.332960
N8	C19	1.308001
C9	H22	1.089675
C9	C10	1.503379
C9	H23	1.087360
C10	C17	1.384621
C10	C14	1.393151
C11	C13	1.412793
C12	C15	1.359545
C12	H24	1.080254
C13	C16	1.368072
C13	H25	1.077453
C14	C18	1.379738
C14	H26	1.082958
C15	C16	1.399784
C15	H27	1.079101
C16	H29	1.081699
C17	H28	1.083399
C18	C19	1.387077
C18	H30	1.080389
C20	C21	1.537464

Solvation input


CPCM Dielectric	-0.05120758Eh
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	-1500.16250914	Eh
Nuclear Repulsion	1787.67278512	Eh
Electronic Energy	-3287.83529426	Eh
One Electron Energy	-5613.39364763	Eh
Two Electron Energy	2325.55835337	Eh
Potential Energy	-2995.72231386	Eh
Kinetic Energy	1495.55980472	Eh
Virial Ratio	2.00307758
Dispersion correction	-0.013802523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.30044	13.91504	-2.38540
y	17.74480	-13.83802	3.90678
z	-7.57189	4.22659	-3.34531
μ [Debye]			14.41093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16250914	Eh
Final Single Point Energy	-1500.17631167
CPCM Dielectric	-0.05120758	Eh
Nuclear Repulsion	1787.67278512	Eh
Dispersion correction	-0.013802523	Eh

Report data

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