oxyfluorfen_CONF9_gas

Title:	oxyfluorfen_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362957
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_CONF9_gas
Cl	-0.681540	-1.286105	-2.380948
F	-5.599858	0.180560	1.101241
F	-4.559497	1.960122	0.488897
F	-5.331020	0.606303	-0.993706
O	0.174286	-2.078098	0.327547
O	2.887811	1.883790	0.118266
O	6.076820	-0.323333	-0.161199
O	5.348467	1.356113	0.950146
N	5.193836	0.316310	0.362666
C	1.366366	-1.426638	0.298182
C	2.715251	0.572629	0.239118
C	-0.989621	-1.379994	0.290404
C	1.463946	-0.045644	0.239630
C	3.854774	-0.243829	0.307023
C	-3.437179	-0.076463	0.223675
C	2.497524	-2.230750	0.341502
C	3.733935	-1.624508	0.333841
C	-1.531600	-0.972599	-0.924071
C	-1.671123	-1.119761	1.468757
C	-2.756116	-0.325504	-0.957992
C	-2.893361	-0.473167	1.439018
C	1.781527	2.766769	0.029455
C	-4.740801	0.666121	0.201260
C	1.148026	3.055225	1.375954
H	0.565510	0.551736	0.188908
H	2.402481	-3.306307	0.381825
H	4.628094	-2.230530	0.361111
H	-1.241267	-1.444719	2.406976
H	-3.164290	-0.028431	-1.913706
H	-3.415933	-0.287329	2.367217
H	2.200046	3.681916	-0.387322
H	1.044706	2.398253	-0.692197
H	0.699856	2.172189	1.830794
H	1.885923	3.454297	2.070557
H	0.361073	3.799939	1.254817

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	1.715628
F2	C23	1.335558
F3	C23	1.337926
F4	C23	1.334122
O5	C12	1.357722
O5	C10	1.358793
O6	C11	1.327978
O6	C22	1.418240
O7	N9	1.209644
O8	N9	1.204257
N9	C14	1.452563
C10	C13	1.385675
C10	C16	1.388521
C11	C14	1.403470
C11	C13	1.395717
C12	C18	1.390921
C12	C19	1.385887
C13	H25	1.080103
C14	C17	1.386216
C15	C23	1.500455
C15	C20	1.386436
C15	C21	1.389306
C16	C17	1.377062
C16	H26	1.080501
C17	H27	1.080521
C18	C20	1.385396
C19	H28	1.081956
C19	C21	1.383052
C20	H29	1.080855
C21	H30	1.081282
C22	H31	1.089199
C22	H32	1.095213
C22	C24	1.515780
C24	H33	1.089719
C24	H34	1.089139
C24	H35	1.090215

Total SCF energy

	Value	Units
Total Energy	-1693.64951803	Eh
Nuclear Repulsion	2236.47174107	Eh
Electronic Energy	-3930.12125910	Eh
One Electron Energy	-6772.20242926	Eh
Two Electron Energy	2842.08117016	Eh
Potential Energy	-3382.10541377	Eh
Kinetic Energy	1688.45589574	Eh
Virial Ratio	2.00307596
Dispersion correction	-0.017309421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13151	-22.89685	-1.76534
y	7.43294	-7.57560	-0.14266
z	9.72365	-9.32394	0.39972
μ [Debye]			4.61500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64951803	Eh
Final Single Point Energy	-1693.66682745
Nuclear Repulsion	2236.47174107	Eh
Dispersion correction	-0.017309421	Eh

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