Flupyradifurone_CONF8_water

Title:	Flupyradifurone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352787
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_CONF8_water
Cl	5.084062	-1.947469	0.842935
F	-1.646271	3.668992	1.656020
F	-1.062522	3.565639	-0.450840
O	-3.310197	-1.872501	-1.265707
O	-4.991745	-1.807099	0.195990
N	-0.994182	0.688973	-0.296132
N	3.737376	-0.185253	-0.520196
C	0.144448	0.651978	-1.193362
C	-2.022189	-0.157933	-0.410973
C	-0.934760	1.591996	0.833399
C	-2.106843	-1.171401	-1.514683
C	1.346232	-0.042393	-0.610594
C	-3.130462	-0.289406	0.367700
C	-1.682245	2.874647	0.550582
C	-3.927775	-1.352322	-0.167344
C	1.251181	-1.130784	0.249561
C	2.618726	0.388611	-0.952301
C	2.404986	-1.735251	0.713667
C	3.614027	-1.212726	0.283775
H	0.413829	1.671796	-1.469511
H	-0.144536	0.165108	-2.125466
H	-1.360668	1.115313	1.717888
H	0.108092	1.818661	1.064769
H	-2.155063	-0.700268	-2.499744
H	-1.264364	-1.867374	-1.503043
H	-3.413229	0.283827	1.235816
H	-2.723841	2.723218	0.263567
H	0.289988	-1.514196	0.568254
H	2.745118	1.242553	-1.608118
H	2.362682	-2.581628	1.383462

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	1.735946
F2	C14	1.361716
F3	C14	1.365420
O4	C15	1.363228
O4	C11	1.414776
O5	C15	1.212793
N6	C10	1.447350
N6	C9	1.336876
N6	C8	1.450127
N7	C19	1.310452
N7	C17	1.329441
C8	C12	1.505342
C8	H20	1.090345
C8	H21	1.090583
C9	C13	1.360840
C9	C11	1.500820
C10	H23	1.091993
C10	C14	1.511262
C10	H22	1.091304
C11	H25	1.092833
C11	H24	1.092994
C12	C17	1.386279
C12	C16	1.390502
C13	C15	1.432400
C13	H26	1.078044
C14	H27	1.090977
C16	H28	1.082803
C16	C18	1.382766
C17	H29	1.084107
C18	H30	1.080171
C18	C19	1.385503

Solvation input


CPCM Dielectric	-0.05945748Eh
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	-1383.88155553	Eh
Nuclear Repulsion	1531.49622039	Eh
Electronic Energy	-2915.37777592	Eh
One Electron Energy	-4939.21629341	Eh
Two Electron Energy	2023.83851750	Eh
Potential Energy	-2763.45248660	Eh
Kinetic Energy	1379.57093107	Eh
Virial Ratio	2.00312461
Dispersion correction	-0.014480193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24781	10.82058	1.57278
y	-1.92769	3.12154	1.19385
z	-5.03212	4.34802	-0.68411
μ [Debye]			5.31163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88155553	Eh
Final Single Point Energy	-1383.89603572
CPCM Dielectric	-0.05945748	Eh
Nuclear Repulsion	1531.49622039	Eh
Dispersion correction	-0.014480193	Eh

Report data

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