oxyfluorfen_CONF1_gas

Title:	oxyfluorfen_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362974
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_CONF1_gas
Cl	-0.404670	-0.747541	2.291000
F	-4.636298	1.805380	-0.696856
F	-5.701457	-0.053443	-0.879424
F	-5.245109	0.739808	1.070574
O	0.146485	-2.157226	-0.270095
O	2.855445	1.765637	-0.840945
O	6.071730	-0.423419	-0.396913
O	5.232747	1.433330	0.261189
N	5.138537	0.294325	-0.118081
C	1.337666	-1.500455	-0.266639
C	2.681839	0.485463	-0.530888
C	-1.017164	-1.460376	-0.238344
C	1.440848	-0.151345	-0.562383
C	3.810891	-0.288413	-0.217605
C	-3.465774	-0.155041	-0.179803
C	2.458128	-2.265904	0.021817
C	3.689023	-1.648116	0.026666
C	-1.416908	-0.770764	0.904077
C	-1.847954	-1.486884	-1.347051
C	-2.637257	-0.118285	0.931682
C	-3.071669	-0.842533	-1.319721
C	1.744474	2.627073	-1.029864
C	-4.770093	0.584073	-0.167022
C	1.060652	3.001423	0.270602
H	0.551893	0.404973	-0.822959
H	2.359043	-3.318085	0.246606
H	4.575908	-2.224296	0.247143
H	-1.530647	-2.031070	-2.226436
H	-2.930702	0.403398	1.831889
H	-3.709488	-0.882734	-2.191703
H	2.169926	3.514266	-1.496625
H	1.036369	2.201862	-1.749336
H	0.618457	2.144917	0.779717
H	1.766863	3.470636	0.954238
H	0.262042	3.715454	0.067927

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	1.717184
F2	C23	1.337990
F3	C23	1.334684
F4	C23	1.334742
O5	C12	1.356719
O5	C10	1.360247
O6	C11	1.328578
O6	C22	1.418457
O7	N9	1.209857
O8	N9	1.204182
N9	C14	1.453318
C10	C16	1.387283
C10	C13	1.384994
C11	C14	1.404204
C11	C13	1.395197
C12	C18	1.393013
C12	C19	1.385693
C13	H25	1.080570
C14	C17	1.386835
C15	C23	1.499233
C15	C20	1.386791
C15	C21	1.388300
C16	C17	1.377239
C16	H26	1.080478
C17	H27	1.080351
C18	C20	1.384104
C19	H28	1.081730
C19	C21	1.383262
C20	H29	1.081035
C21	H30	1.081102
C22	H31	1.089030
C22	H32	1.095380
C22	C24	1.516233
C24	H33	1.090109
C24	H34	1.089152
C24	H35	1.090273

Total SCF energy

	Value	Units
Total Energy	-1693.64937307	Eh
Nuclear Repulsion	2252.34364480	Eh
Electronic Energy	-3945.99301787	Eh
One Electron Energy	-6803.99655814	Eh
Two Electron Energy	2858.00354027	Eh
Potential Energy	-3382.11114184	Eh
Kinetic Energy	1688.46176877	Eh
Virial Ratio	2.00307238
Dispersion correction	-0.017878342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14654	-21.92411	-1.77757
y	5.74453	-6.02432	-0.27978
z	-6.73504	6.24549	-0.48955
μ [Debye]			4.74008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64937307	Eh
Final Single Point Energy	-1693.66725141
Nuclear Repulsion	2252.3436448	Eh
Dispersion correction	-0.017878342	Eh

Report data

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