Flupyradifurone_CONF16_water

Title:	Flupyradifurone_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352814
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_CONF16_water
Cl	4.845826	-1.015092	-0.887691
F	0.852900	2.422568	-0.113393
F	-0.730728	1.873663	-1.505850
O	-4.256656	-0.592045	-0.726747
O	-4.188370	-2.806587	-0.477885
N	-1.382329	0.726174	0.980828
N	3.326982	-0.180110	1.054134
C	-0.337282	0.122405	1.790027
C	-2.323777	-0.041271	0.416910
C	-1.344865	2.155776	0.760383
C	-3.484448	0.531429	-0.348291
C	0.929385	-0.211361	1.049134
C	-2.473088	-1.393171	0.449246
C	-0.468186	2.606824	-0.386509
C	-3.672352	-1.731345	-0.258425
C	0.945292	-0.790088	-0.215843
C	2.154696	0.071306	1.630417
C	2.154556	-1.051898	-0.832229
C	3.307277	-0.718541	-0.139441
H	-0.742533	-0.773235	2.264002
H	-0.106289	0.810666	2.604206
H	-2.349724	2.536675	0.575802
H	-1.003558	2.653393	1.669658
H	-4.089055	1.197702	0.272502
H	-3.174292	1.077713	-1.240078
H	-1.822303	-2.129653	0.892971
H	-0.626623	3.661960	-0.612008
H	0.026565	-1.038729	-0.731198
H	2.198450	0.530421	2.611808
H	2.198357	-1.494759	-1.816805

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	1.736362
F2	C14	1.361547
F3	C14	1.363590
O4	C11	1.414824
O4	C15	1.363357
O5	C15	1.212676
N6	C10	1.446984
N6	C9	1.339141
N6	C8	1.453087
N7	C17	1.330251
N7	C19	1.309549
C8	H21	1.090848
C8	C12	1.504914
C8	H20	1.091353
C9	C11	1.503554
C9	C13	1.360505
C10	H22	1.090365
C10	H23	1.091281
C10	C14	1.512406
C11	H25	1.090829
C11	H24	1.093093
C12	C16	1.391167
C12	C17	1.385344
C13	H26	1.078341
C13	C15	1.432967
C14	H27	1.090534
C16	H28	1.082346
C16	C18	1.382315
C17	H29	1.084357
C18	H30	1.080479
C18	C19	1.385586

Solvation input


CPCM Dielectric	-0.06055344Eh
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	-1383.87947548	Eh
Nuclear Repulsion	1594.74561605	Eh
Electronic Energy	-2978.62509153	Eh
One Electron Energy	-5067.21870413	Eh
Two Electron Energy	2088.59361259	Eh
Potential Energy	-2763.45986790	Eh
Kinetic Energy	1379.58039242	Eh
Virial Ratio	2.00311623
Dispersion correction	-0.015708174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66739	15.49991	-0.16748
y	3.91736	0.05840	3.97576
z	8.76063	-7.00808	1.75255
μ [Debye]			11.05205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.87947548	Eh
Final Single Point Energy	-1383.89518366
CPCM Dielectric	-0.06055344	Eh
Nuclear Repulsion	1594.74561605	Eh
Dispersion correction	-0.015708174	Eh

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