oxyfluorfen_CONF12_water

Title:	oxyfluorfen_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362938
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF12_water
Cl	-1.726513	-1.203253	-2.741554
F	-5.814355	0.499418	1.215435
F	-5.889936	-1.471234	0.364763
F	-5.133402	-1.186865	2.359027
O	-0.025721	0.299777	-0.978809
O	4.494102	1.549937	-0.755873
O	5.795993	0.641374	1.281738
O	5.135179	-1.217610	2.078936
N	4.952980	-0.216697	1.417166
C	1.156903	0.160359	-0.327606
C	3.471405	0.848179	-0.286049
C	-1.220533	0.017935	-0.395922
C	2.190357	0.936927	-0.823904
C	3.671573	-0.051710	0.784244
C	-3.768080	-0.460618	0.591376
C	1.355474	-0.735401	0.718352
C	2.618051	-0.828008	1.257379
C	-2.155605	-0.666110	-1.163202
C	-1.564636	0.457800	0.874963
C	-3.431355	-0.899760	-0.678532
C	-2.833069	0.216328	1.367710
C	4.313658	2.380788	-1.909324
C	-5.150782	-0.661856	1.127534
C	5.652699	2.973543	-2.262043
H	1.978050	1.609189	-1.643022
H	0.560304	-1.357715	1.103523
H	2.785083	-1.519860	2.069677
H	-0.849997	1.004551	1.475939
H	-4.141229	-1.425792	-1.300927
H	-3.083332	0.574910	2.357438
H	3.925230	1.782968	-2.738159
H	3.588919	3.168011	-1.685961
H	6.050875	3.580507	-1.449251
H	6.380110	2.202342	-2.514229
H	5.534171	3.618304	-3.132455

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	C18	1.721580
F2	C23	1.340378
F3	C23	1.335388
F4	C23	1.338847
O5	C10	1.357241
O5	C12	1.358958
O6	C22	1.432942
O6	C11	1.326314
O7	N9	1.210495
O8	N9	1.213657
N9	C14	1.438685
C10	C16	1.391346
C10	C13	1.384701
C11	C14	1.412584
C11	C13	1.392210
C12	C19	1.388178
C12	C18	1.389603
C13	H25	1.080724
C14	C17	1.391547
C15	C21	1.391113
C15	C23	1.496605
C15	C20	1.385242
C16	C17	1.375946
C16	H26	1.080707
C17	H27	1.079994
C18	C20	1.384570
C19	C21	1.382039
C19	H28	1.082043
C20	H29	1.080743
C21	H30	1.082023
C22	H32	1.093095
C22	C24	1.506254
C22	H31	1.093267
C24	H34	1.089714
C24	H35	1.089671
C24	H33	1.089762

Solvation input


CPCM Dielectric	-0.03402589Eh
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	-1693.65952221	Eh
Nuclear Repulsion	2149.84846882	Eh
Electronic Energy	-3843.50799103	Eh
One Electron Energy	-6599.03907517	Eh
Two Electron Energy	2755.53108414	Eh
Potential Energy	-3382.06574402	Eh
Kinetic Energy	1688.40622180	Eh
Virial Ratio	2.00311140
Dispersion correction	-0.015351898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.33522	-40.85409	-1.51887
y	16.20217	-15.00203	1.20014
z	-6.97749	5.76384	-1.21365
μ [Debye]			5.80746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65952221	Eh
Final Single Point Energy	-1693.67487411
CPCM Dielectric	-0.03402589	Eh
Nuclear Repulsion	2149.84846882	Eh
Dispersion correction	-0.015351898	Eh

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