Flupyradifurone_CONF29_water

Title:	Flupyradifurone_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352808
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_CONF29_water
Cl	4.366994	-2.979110	-0.468472
F	-1.378849	3.715863	1.156603
F	-1.926504	4.557266	-0.788392
O	-3.438127	-1.135734	-0.821933
O	-3.151587	-2.906979	0.501838
N	-0.839415	1.194499	0.011453
N	2.876358	-1.601217	1.161927
C	0.283807	1.109107	0.926178
C	-1.678356	0.157294	-0.075542
C	-1.023459	2.395917	-0.773570
C	-2.812188	0.111416	-1.057036
C	1.301016	0.081430	0.504732
C	-1.680383	-1.005735	0.628223
C	-1.902379	3.404896	-0.063482
C	-2.774175	-1.805793	0.162533
C	1.638580	-0.129158	-0.827798
C	1.952475	-0.689242	1.453973
C	2.590627	-1.077944	-1.149990
C	3.169693	-1.776745	-0.102754
H	-0.070113	0.886578	1.935542
H	0.757777	2.087868	0.976964
H	-0.048211	2.839105	-0.981678
H	-1.471883	2.161178	-1.740464
H	-3.532600	0.918155	-0.906607
H	-2.453916	0.154301	-2.088706
H	-1.006719	-1.321939	1.408170
H	-2.926994	3.063119	0.084367
H	1.161637	0.434787	-1.620052
H	1.714803	-0.573750	2.505907
H	2.870763	-1.268032	-2.176057

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	1.735788
F2	C14	1.363595
F3	C14	1.361629
O4	C15	1.363446
O4	C11	1.415082
O5	C15	1.212509
N6	C8	1.451083
N6	C9	1.336856
N6	C10	1.446907
N7	C19	1.310066
N7	C17	1.330620
C8	H21	1.088669
C8	H20	1.092517
C8	C12	1.506138
C9	C11	1.500337
C9	C13	1.359384
C10	C14	1.514848
C10	H23	1.091362
C10	H22	1.091253
C11	H25	1.092951
C11	H24	1.091994
C12	C16	1.390659
C12	C17	1.385421
C13	C15	1.432948
C13	H26	1.078019
C14	H27	1.090187
C16	H28	1.083132
C16	C18	1.382171
C17	H29	1.084616
C18	C19	1.385765
C18	H30	1.080474

Solvation input


CPCM Dielectric	-0.06460820Eh
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	-1383.88076357	Eh
Nuclear Repulsion	1545.28516750	Eh
Electronic Energy	-2929.16593107	Eh
One Electron Energy	-4967.41793874	Eh
Two Electron Energy	2038.25200767	Eh
Potential Energy	-2763.45827646	Eh
Kinetic Energy	1379.57751289	Eh
Virial Ratio	2.00311925
Dispersion correction	-0.014782393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.55278	8.13024	0.57746
y	5.07388	-0.74499	4.32889
z	-2.01780	0.34632	-1.67149
μ [Debye]			11.88590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88076357	Eh
Final Single Point Energy	-1383.89554596
CPCM Dielectric	-0.0646082	Eh
Nuclear Repulsion	1545.2851675	Eh
Dispersion correction	-0.014782393	Eh

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