oxyfluorfen_CONF8_gas

Title:	oxyfluorfen_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362958
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_CONF8_gas
Cl	-0.697670	-1.167282	-2.390522
F	-5.203113	1.077494	1.317975
F	-5.032328	1.336024	-0.813486
F	-5.833142	-0.490643	-0.010794
O	0.112415	-2.100131	0.291346
O	2.861265	1.837750	0.372174
O	6.033941	-0.413097	0.707912
O	5.327352	1.276941	-0.400623
N	5.158928	0.238722	0.185493
C	1.308222	-1.456955	0.272483
C	2.681443	0.524894	0.297445
C	-1.054825	-1.407368	0.266089
C	1.421767	-0.076045	0.317718
C	3.812835	-0.304205	0.244111
C	-3.528681	-0.150867	0.218332
C	2.430583	-2.273368	0.232621
C	3.674776	-1.683097	0.233894
C	-1.580195	-0.942934	-0.936455
C	-1.764254	-1.222644	1.441227
C	-2.817091	-0.320723	-0.960852
C	-3.000957	-0.602011	1.420642
C	1.746845	2.711712	0.420149
C	-4.903178	0.450612	0.177815
C	2.276477	4.124988	0.464290
H	0.532594	0.535428	0.375941
H	2.322807	-3.348011	0.201415
H	4.560956	-2.300840	0.211904
H	-1.346245	-1.588286	2.369718
H	-3.210952	0.023935	-1.906949
H	-3.543227	-0.475361	2.347074
H	1.114703	2.565458	-0.462747
H	1.136655	2.501954	1.306357
H	1.444399	4.827555	0.495425
H	2.891124	4.288985	1.348210
H	2.877055	4.346904	-0.416359

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	1.715661
F2	C23	1.335255
F3	C23	1.335407
F4	C23	1.336551
O5	C12	1.357574
O5	C10	1.357934
O6	C22	1.417054
O6	C11	1.327219
O7	N9	1.209726
O8	N9	1.204075
N9	C14	1.452643
C10	C13	1.386308
C10	C16	1.388457
C11	C14	1.403673
C11	C13	1.395823
C12	C18	1.392058
C12	C19	1.385049
C13	H25	1.080702
C14	C17	1.385824
C15	C23	1.500887
C15	C20	1.387691
C15	C21	1.388371
C16	C17	1.377112
C16	H26	1.080485
C17	H27	1.080465
C18	C20	1.384794
C19	H28	1.081906
C19	C21	1.383851
C20	H29	1.081210
C21	H30	1.080913
C22	H32	1.096218
C22	C24	1.509903
C22	H31	1.095673
C24	H34	1.089037
C24	H33	1.089460
C24	H35	1.088799

Total SCF energy

	Value	Units
Total Energy	-1693.65167914	Eh
Nuclear Repulsion	2214.98669249	Eh
Electronic Energy	-3908.63837163	Eh
One Electron Energy	-6729.31989424	Eh
Two Electron Energy	2820.68152261	Eh
Potential Energy	-3382.10445924	Eh
Kinetic Energy	1688.45278010	Eh
Virial Ratio	2.00307909
Dispersion correction	-0.016493142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.49411	-26.15085	-1.65674
y	10.67712	-10.73422	-0.05710
z	8.30765	-7.81754	0.49011
μ [Debye]			4.39390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65167914	Eh
Final Single Point Energy	-1693.66817228
Nuclear Repulsion	2214.98669249	Eh
Dispersion correction	-0.016493142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License