Flupyradifurone_CONF52_water

Title:	Flupyradifurone_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352792
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_CONF52_water
Cl	4.351342	-1.937818	-1.099678
F	0.559179	3.099078	0.334114
F	-0.921077	2.780507	-1.232718
O	-3.757926	-0.726573	-0.970369
O	-3.274424	-2.897144	-0.827374
N	-1.305981	0.996599	1.010931
N	2.172158	-0.525806	-0.927978
C	-0.213633	0.508455	1.830316
C	-2.060486	0.109002	0.352859
C	-1.605114	2.412856	1.004563
C	-3.257811	0.497051	-0.464960
C	0.938035	-0.111992	1.081417
C	-1.936664	-1.244229	0.303203
C	-0.768005	3.225425	0.048699
C	-2.995008	-1.759248	-0.514794
C	1.861122	-0.876959	1.788970
C	1.144922	0.023608	-0.281663
C	2.932973	-1.450802	1.134113
C	3.025009	-1.232498	-0.230997
H	-0.602382	-0.226783	2.541749
H	0.154540	1.338542	2.432990
H	-2.654357	2.584978	0.763783
H	-1.463902	2.817194	2.008510
H	-4.026907	0.980571	0.142623
H	-3.002465	1.160273	-1.292761
H	-1.194877	-1.870818	0.771426
H	-1.033952	4.282327	0.084304
H	1.741184	-1.028177	2.855049
H	0.463106	0.587336	-0.903118
H	3.661842	-2.048208	1.662476

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	1.735293
F2	C14	1.363394
F3	C14	1.365069
O4	C11	1.415206
O4	C15	1.362355
O5	C15	1.212678
N6	C10	1.447517
N6	C9	1.337970
N6	C8	1.450138
N7	C19	1.308645
N7	C17	1.332213
C8	H20	1.094458
C8	C12	1.507363
C8	H21	1.089868
C9	C11	1.500999
C9	C13	1.359791
C10	C14	1.508209
C10	H22	1.090189
C10	H23	1.091485
C11	H24	1.092912
C11	H25	1.091018
C12	C17	1.385344
C12	C16	1.392083
C13	H26	1.078005
C13	C15	1.433337
C14	H27	1.090430
C16	C18	1.380941
C16	H28	1.083410
C17	H29	1.081142
C18	H30	1.080422
C18	C19	1.385515

Solvation input


CPCM Dielectric	-0.06370360Eh
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	-1383.88081355	Eh
Nuclear Repulsion	1589.33191678	Eh
Electronic Energy	-2973.21273033	Eh
One Electron Energy	-5056.90278679	Eh
Two Electron Energy	2083.69005647	Eh
Potential Energy	-2763.45686165	Eh
Kinetic Energy	1379.57604810	Eh
Virial Ratio	2.00312035
Dispersion correction	-0.015547987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16344	13.05975	-0.10369
y	5.11274	-0.72053	4.39221
z	12.66071	-8.49614	4.16457
μ [Debye]			15.38698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88081355	Eh
Final Single Point Energy	-1383.89636153
CPCM Dielectric	-0.0637036	Eh
Nuclear Repulsion	1589.33191678	Eh
Dispersion correction	-0.015547987	Eh

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