Fluacrypyrim_CONF31_water

Title:	Fluacrypyrim_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344693
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF31_water
F	-3.699753	-0.737510	1.671472
F	-4.901405	-0.270641	-0.048273
F	-4.052955	-2.233773	0.166434
O	0.670426	-1.548982	-1.274753
O	-1.411339	2.502144	-1.570388
O	2.762982	-2.649968	0.801648
O	0.114087	0.972070	1.994448
O	0.797066	-3.075033	1.772575
N	-0.337653	0.488634	-1.466945
N	-2.547530	0.804074	-0.698912
C	2.538556	0.023063	-0.809637
C	2.381039	0.054619	0.582298
C	1.890465	-0.974931	-1.735827
C	3.401307	0.934497	-1.414956
C	-0.186595	3.145209	-2.003046
C	3.102522	0.998653	1.316205
C	1.438037	-0.825016	1.312334
C	4.115640	1.860539	-0.673306
C	3.965158	1.893128	0.705110
C	-0.386199	-0.772764	-1.105674
C	0.656902	3.505090	-0.797208
C	-0.610511	4.359595	-2.798021
C	-1.414414	1.225386	-1.235533
C	-1.523466	-1.347038	-0.526860
C	-2.569595	-0.477450	-0.353305
C	1.602041	-2.277756	1.329437
C	0.372878	-0.323534	1.968546
C	-3.821687	-0.934245	0.352882
C	3.023124	-4.049107	0.696898
C	-1.059960	1.398684	2.685563
H	1.739898	-0.520605	-2.716904
H	2.548185	-1.833215	-1.877357
H	3.511506	0.918295	-2.493202
H	0.364092	2.461119	-2.650424
H	2.990756	1.021501	2.393042
H	4.778206	2.555861	-1.171709
H	4.513632	2.609614	1.302235
H	0.129765	4.202050	-0.143102
H	1.576503	3.988584	-1.128734
H	0.938660	2.628943	-0.213422
H	-1.179438	5.062580	-2.187631
H	-1.212224	4.081972	-3.663971
H	0.276048	4.876897	-3.163997
H	-1.543651	-2.383168	-0.223008
H	-0.311902	-0.974974	2.505777
H	3.996083	-4.136078	0.221871
H	3.060415	-4.525630	1.676413
H	2.277720	-4.548635	0.078036
H	-1.264266	0.768147	3.551185
H	-1.918365	1.392099	2.016121
H	-0.878713	2.416637	3.020908

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.338750
F2	C28	1.329318
F3	C28	1.333049
O4	C13	1.424998
O4	C20	1.321953
O5	C23	1.319943
O5	C15	1.449387
O6	C29	1.426968
O6	C26	1.328490
O7	C27	1.321451
O7	C30	1.427594
O8	C26	1.216555
N9	C20	1.313011
N9	C23	1.325054
N10	C25	1.327492
N10	C23	1.322656
C11	C14	1.393364
C11	C12	1.401175
C11	C13	1.507926
C12	C16	1.396552
C12	C17	1.481878
C13	H31	1.091602
C13	H32	1.090540
C14	H33	1.083984
C14	C18	1.384872
C15	H34	1.091024
C15	C22	1.512092
C15	C21	1.514941
C16	C19	1.384797
C16	H35	1.082863
C17	C27	1.347836
C17	C26	1.462068
C18	H36	1.082068
C18	C19	1.386989
C19	H37	1.082005
C20	C24	1.399354
C21	H40	1.089875
C21	H39	1.090570
C21	H38	1.091550
C22	H41	1.091074
C22	H42	1.090414
C22	H43	1.089737
C24	C25	1.371383
C24	H44	1.079953
C25	C28	1.508342
C27	H45	1.087159
C29	H47	1.089915
C29	H48	1.090021
C29	H46	1.086215
C30	H51	1.086984
C30	H50	1.088602
C30	H49	1.090238

Solvation input


CPCM Dielectric	-0.04064042Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12723349	Eh
Nuclear Repulsion	3299.13967440	Eh
Electronic Energy	-4859.26690789	Eh
One Electron Energy	-8702.31720434	Eh
Two Electron Energy	3843.05029645	Eh
Potential Energy	-3114.11483101	Eh
Kinetic Energy	1553.98759751	Eh
Virial Ratio	2.00395089
Dispersion correction	-0.033915630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88131	-32.50309	2.37821
y	21.57582	-20.70043	0.87539
z	-6.06208	5.37652	-0.68556
μ [Debye]			6.67299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12723349	Eh
Final Single Point Energy	-1560.16114912
CPCM Dielectric	-0.04064042	Eh
Nuclear Repulsion	3299.1396744	Eh
Dispersion correction	-0.033915630	Eh

Report data

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