oxyfluorfen_CONF5_gas

Title:	oxyfluorfen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362961
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_CONF5_gas
Cl	-1.297790	2.153458	-0.731408
F	-5.007923	-2.396654	-1.464562
F	-6.019163	-1.648537	0.276004
F	-5.771351	-0.382876	-1.445459
O	-0.217996	0.381459	1.374504
O	4.436289	1.071792	1.227028
O	4.643039	-0.550272	-2.355687
O	5.668199	-0.509590	-0.476461
N	4.675877	-0.420988	-1.153133
C	0.942531	0.171589	0.700781
C	3.327337	0.550041	0.718737
C	-1.397198	-0.030221	0.839117
C	2.071837	0.718052	1.293253
C	3.408779	-0.174250	-0.485988
C	-3.858673	-0.837103	-0.152261
C	1.024599	-0.542463	-0.485364
C	2.266801	-0.690549	-1.071175
C	-2.034486	0.719431	-0.143128
C	-1.995774	-1.184368	1.319377
C	-3.264737	0.316550	-0.638441
C	-3.224314	-1.587282	0.830588
C	4.388043	1.791802	2.447096
C	-5.172168	-1.311788	-0.700198
C	5.798573	2.203850	2.793012
H	1.945004	1.281551	2.206424
H	0.153913	-0.977195	-0.954959
H	2.352928	-1.231435	-2.002372
H	-1.492711	-1.756372	2.087456
H	-3.743313	0.916460	-1.399277
H	-3.680213	-2.487044	1.220825
H	3.743103	2.671851	2.343543
H	3.968243	1.162260	3.239736
H	6.444015	1.334621	2.909876
H	6.223753	2.845216	2.022447
H	5.798474	2.756523	3.731951

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	1.716167
F2	C23	1.337222
F3	C23	1.335579
F4	C23	1.333159
O5	C10	1.358223
O5	C12	1.358910
O6	C22	1.417501
O6	C11	1.326785
O7	N9	1.209929
O8	N9	1.204341
N9	C14	1.453100
C10	C16	1.386919
C10	C13	1.387435
C11	C14	1.408046
C11	C13	1.390891
C12	C18	1.390295
C12	C19	1.386001
C13	H25	1.080509
C14	C17	1.383157
C15	C20	1.385657
C15	C21	1.389666
C15	C23	1.500277
C16	C17	1.381365
C16	H26	1.080558
C17	H27	1.080326
C18	C20	1.386061
C19	C21	1.382232
C19	H28	1.081761
C20	H29	1.080647
C21	H30	1.081527
C22	C24	1.509648
C22	H31	1.095973
C22	H32	1.095825
C24	H35	1.089520
C24	H33	1.088950
C24	H34	1.088990

Total SCF energy

	Value	Units
Total Energy	-1693.65195562	Eh
Nuclear Repulsion	2177.46918701	Eh
Electronic Energy	-3871.12114263	Eh
One Electron Energy	-6654.53810968	Eh
Two Electron Energy	2783.41696706	Eh
Potential Energy	-3382.11317594	Eh
Kinetic Energy	1688.46122032	Eh
Virial Ratio	2.00307424
Dispersion correction	-0.016010045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.22774	-39.14966	-0.92192
y	7.31994	-6.91221	0.40773
z	17.74480	-16.07898	1.66582
μ [Debye]			4.94909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65195562	Eh
Final Single Point Energy	-1693.66796567
Nuclear Repulsion	2177.46918701	Eh
Dispersion correction	-0.016010045	Eh

Report data

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