oxyfluorfen_CONF18_water

Title:	oxyfluorfen_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362934
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_CONF18_water
Cl	-1.358025	-2.378685	-1.979611
F	-5.111295	0.994385	1.673690
F	-4.580768	2.032375	-0.131483
F	-5.594884	0.142193	-0.240558
O	0.316647	-1.806014	0.319917
O	3.033940	2.085929	-0.369615
O	6.248888	-0.148658	0.285926
O	5.438008	1.799354	0.585787
N	5.307109	0.609347	0.405574
C	1.502941	-1.146222	0.325154
C	2.861234	0.814473	-0.025393
C	-0.861782	-1.121000	0.349362
C	1.616542	0.184835	-0.038760
C	3.984334	0.048138	0.348863
C	-3.334449	0.117979	0.409721
C	2.614680	-1.903067	0.684470
C	3.846685	-1.297264	0.681069
C	-1.774826	-1.334154	-0.676216
C	-1.184232	-0.277698	1.401612
C	-3.017775	-0.724978	-0.645469
C	-2.417088	0.347070	1.429676
C	1.970015	2.835171	-0.971051
C	-4.657167	0.817192	0.428979
C	1.729853	2.447308	-2.412538
H	0.736180	0.734587	-0.340938
H	2.508304	-2.941471	0.965107
H	4.715318	-1.871634	0.969815
H	-0.473415	-0.116380	2.202465
H	-3.717511	-0.911730	-1.449440
H	-2.652217	1.001943	2.257651
H	1.060358	2.761149	-0.370668
H	2.308922	3.867915	-0.910231
H	2.639431	2.553036	-3.003705
H	1.362183	1.427247	-2.523773
H	0.978326	3.115232	-2.834305

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	1.721513
F2	C23	1.336763
F3	C23	1.340382
F4	C23	1.335371
O5	C12	1.363380
O5	C10	1.357441
O6	C11	1.328502
O6	C22	1.433536
O7	N9	1.214839
O8	N9	1.210673
N9	C14	1.438021
C10	C13	1.384576
C10	C16	1.392080
C11	C14	1.410209
C11	C13	1.394948
C12	C19	1.386493
C12	C18	1.389566
C13	H25	1.081007
C14	C17	1.392629
C15	C23	1.496280
C15	C21	1.390806
C15	C20	1.387186
C16	C17	1.372897
C16	H26	1.080905
C17	H27	1.080647
C18	C20	1.384544
C19	H28	1.082890
C19	C21	1.382410
C20	H29	1.082070
C21	H30	1.081521
C22	H31	1.092435
C22	H32	1.088631
C22	C24	1.511952
C24	H34	1.089990
C24	H33	1.089949
C24	H35	1.090322

Solvation input


CPCM Dielectric	-0.03451431Eh
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	-1693.65782762	Eh
Nuclear Repulsion	2212.06761743	Eh
Electronic Energy	-3905.72544505	Eh
One Electron Energy	-6723.02163815	Eh
Two Electron Energy	2817.29619310	Eh
Potential Energy	-3382.05387522	Eh
Kinetic Energy	1688.39604760	Eh
Virial Ratio	2.00311644
Dispersion correction	-0.016710397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.76439	-27.19020	-2.42581
y	8.92085	-8.98032	-0.05947
z	-2.98042	3.04743	0.06700
μ [Debye]			6.17011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65782762	Eh
Final Single Point Energy	-1693.67453801
CPCM Dielectric	-0.03451431	Eh
Nuclear Repulsion	2212.06761743	Eh
Dispersion correction	-0.016710397	Eh

Report data

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