Flupyradifurone_CONF25_water

Title:	Flupyradifurone_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352809
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyradifurone_CONF25_water
Cl	4.435973	-2.780907	-0.519832
F	-3.008156	3.112766	0.237220
F	-1.257853	3.761782	1.350912
O	-3.235528	-0.963180	-1.346442
O	-3.120970	-2.830393	-0.133863
N	-0.788837	1.287828	0.016043
N	2.694107	-0.900345	-0.970747
C	0.222031	1.108654	1.043240
C	-1.612911	0.271419	-0.261254
C	-0.884519	2.564758	-0.655187
C	-2.605751	0.304038	-1.386896
C	1.266227	0.087280	0.677537
C	-1.696181	-0.946317	0.337663
C	-1.733232	3.570509	0.087522
C	-2.708776	-1.707236	-0.333421
C	1.813924	-0.748555	1.642649
C	1.746301	-0.037113	-0.617264
C	2.802906	-1.649438	1.292702
C	3.195893	-1.669089	-0.034696
H	-0.245543	0.835473	1.992423
H	0.711256	2.067394	1.208443
H	0.114584	2.984940	-0.778355
H	-1.284044	2.450645	-1.663812
H	-3.354924	1.087597	-1.269740
H	-2.112837	0.439327	-2.352983
H	-1.133849	-1.323934	1.175945
H	-1.763221	4.532015	-0.425155
H	1.465422	-0.700839	2.667190
H	1.353872	0.580293	-1.417265
H	3.243199	-2.313425	2.022769

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	1.734732
F2	C14	1.362853
F3	C14	1.363351
O4	C15	1.362827
O4	C11	1.415661
O5	C15	1.212934
N6	C8	1.452271
N6	C10	1.445771
N6	C9	1.337565
N7	C17	1.329833
N7	C19	1.311087
C8	H21	1.088952
C8	H20	1.092795
C8	C12	1.505752
C9	C13	1.359602
C9	C11	1.501288
C10	H23	1.090856
C10	C14	1.511114
C10	H22	1.090839
C11	H25	1.092974
C11	H24	1.090390
C12	C17	1.386526
C12	C16	1.389256
C13	H26	1.077742
C13	C15	1.433423
C14	H27	1.090060
C16	C18	1.382801
C16	H28	1.083243
C17	H29	1.084063
C18	H30	1.080618
C18	C19	1.384489

Solvation input


CPCM Dielectric	-0.06267679Eh
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	-1383.88050494	Eh
Nuclear Repulsion	1561.32367230	Eh
Electronic Energy	-2945.20417724	Eh
One Electron Energy	-5000.34995387	Eh
Two Electron Energy	2055.14577664	Eh
Potential Energy	-2763.46638761	Eh
Kinetic Energy	1379.58588267	Eh
Virial Ratio	2.00311298
Dispersion correction	-0.014971110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80217	6.34391	1.54174
y	7.25929	-2.44172	4.81757
z	0.35179	0.14887	0.50066
μ [Debye]			12.91989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88050494	Eh
Final Single Point Energy	-1383.89547605
CPCM Dielectric	-0.06267679	Eh
Nuclear Repulsion	1561.3236723	Eh
Dispersion correction	-0.014971110	Eh

Report data

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