oxyfluorfen_CONF14_gas

Title:	oxyfluorfen_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362971
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_CONF14_gas
Cl	-1.577013	-1.517692	2.985388
F	-4.872371	1.705901	-0.357876
F	-5.018120	0.246891	-1.930684
F	-5.724179	-0.226762	0.048564
O	0.307398	-1.582145	0.814144
O	3.258425	2.048277	-0.225482
O	5.275857	1.218189	-1.728830
O	6.173699	-0.462795	-0.750359
N	5.228618	0.235808	-1.034365
C	1.486792	-1.090229	0.347590
C	2.942827	0.759589	-0.177648
C	-0.872625	-1.043906	0.432326
C	1.712566	0.275744	0.264246
C	3.930721	-0.178616	-0.523611
C	-3.399820	-0.118743	-0.267959
C	2.470063	-2.010208	0.022926
C	3.697408	-1.536849	-0.395144
C	-1.891300	-0.994602	1.380423
C	-1.124197	-0.610343	-0.862815
C	-3.150921	-0.543031	1.029499
C	-2.380473	-0.146490	-1.209812
C	2.286119	3.051853	0.019973
C	-4.758958	0.400054	-0.629547
C	1.329360	3.240976	-1.140588
H	0.931052	0.956498	0.571695
H	2.276382	-3.070234	0.102459
H	4.484313	-2.233366	-0.646395
H	-0.341649	-0.655878	-1.609009
H	-3.927874	-0.529548	1.781492
H	-2.557666	0.173647	-2.227020
H	1.751544	2.857671	0.955877
H	2.870001	3.958116	0.173399
H	0.670151	4.084261	-0.933857
H	1.875225	3.456553	-2.058038
H	0.700287	2.368226	-1.316100

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	1.717065
F2	C23	1.338620
F3	C23	1.335508
F4	C23	1.335809
O5	C12	1.352013
O5	C10	1.360376
O6	C11	1.327632
O6	C22	1.418729
O7	N9	1.203987
O8	N9	1.209084
N9	C14	1.455044
C10	C13	1.387012
C10	C16	1.385132
C11	C13	1.393886
C11	C14	1.405651
C12	C19	1.388760
C12	C18	1.392486
C13	H25	1.081071
C14	C17	1.384101
C15	C23	1.499050
C15	C21	1.388137
C15	C20	1.387576
C16	C17	1.380300
C16	H26	1.080506
C17	H27	1.080501
C18	C20	1.383369
C19	H28	1.082248
C19	C21	1.383400
C20	H29	1.081356
C21	H30	1.081017
C22	H32	1.088931
C22	H31	1.095168
C22	C24	1.515934
C24	H34	1.089108
C24	H33	1.090149
C24	H35	1.090060

Total SCF energy

	Value	Units
Total Energy	-1693.64890067	Eh
Nuclear Repulsion	2203.83362101	Eh
Electronic Energy	-3897.48252167	Eh
One Electron Energy	-6706.91350037	Eh
Two Electron Energy	2809.43097869	Eh
Potential Energy	-3382.09975035	Eh
Kinetic Energy	1688.45084968	Eh
Virial Ratio	2.00307859
Dispersion correction	-0.016790596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.07776	-26.18779	-1.11003
y	11.00369	-10.78690	0.21679
z	-6.72360	6.87036	0.14676
μ [Debye]			2.89888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64890067	Eh
Final Single Point Energy	-1693.66569126
Nuclear Repulsion	2203.83362101	Eh
Dispersion correction	-0.016790596	Eh

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