oxyfluorfen_CONF18_gas

Title:	oxyfluorfen_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362968
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_CONF18_gas
Cl	-1.300532	-2.147999	-2.110372
F	-5.088184	0.992390	1.739388
F	-4.534973	2.067535	-0.039318
F	-5.574385	0.192250	-0.200947
O	0.309777	-1.829008	0.292535
O	3.005375	2.080890	-0.408903
O	6.218553	-0.035926	0.272378
O	5.337035	1.845078	0.793080
N	5.269120	0.683949	0.481224
C	1.492101	-1.160774	0.311659
C	2.831036	0.817364	-0.038032
C	-0.859543	-1.143966	0.344952
C	1.595871	0.169210	-0.066086
C	3.951613	0.079853	0.378303
C	-3.321853	0.126895	0.455529
C	2.607320	-1.892101	0.694931
C	3.831707	-1.260385	0.711424
C	-1.743609	-1.240522	-0.722956
C	-1.206853	-0.395886	1.460396
C	-2.978269	-0.615416	-0.663765
C	-2.432669	0.240391	1.516579
C	1.967431	2.801820	-1.054685
C	-4.637935	0.843779	0.491503
C	1.766876	2.379373	-2.496906
H	0.712578	0.697716	-0.394814
H	2.510512	-2.932120	0.971367
H	4.714134	-1.810283	1.005031
H	-0.516406	-0.326182	2.290712
H	-3.656382	-0.715534	-1.499760
H	-2.690369	0.811853	2.397029
H	1.034623	2.742554	-0.484341
H	2.295420	3.839251	-1.010395
H	2.693174	2.480122	-3.061092
H	1.423104	1.349892	-2.593422
H	1.019399	3.021894	-2.962760

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	1.716029
F2	C23	1.334926
F3	C23	1.337890
F4	C23	1.334510
O5	C12	1.356222
O5	C10	1.358231
O6	C11	1.328321
O6	C22	1.419191
O7	N9	1.209653
O8	N9	1.204196
N9	C14	1.453048
C10	C16	1.387606
C10	C13	1.386476
C11	C14	1.404617
C11	C13	1.395179
C12	C19	1.387250
C12	C18	1.389721
C13	H25	1.080549
C14	C17	1.386212
C15	C23	1.499096
C15	C21	1.389013
C15	C20	1.386324
C16	C17	1.377846
C16	H26	1.080476
C17	H27	1.080403
C18	C20	1.385152
C19	H28	1.082128
C19	C21	1.382255
C20	H29	1.081087
C21	H30	1.080819
C22	H31	1.094959
C22	H32	1.088945
C22	C24	1.516142
C24	H34	1.089645
C24	H33	1.089259
C24	H35	1.090218

Total SCF energy

	Value	Units
Total Energy	-1693.64888262	Eh
Nuclear Repulsion	2217.27134640	Eh
Electronic Energy	-3910.92022902	Eh
One Electron Energy	-6733.77805306	Eh
Two Electron Energy	2822.85782403	Eh
Potential Energy	-3382.11514093	Eh
Kinetic Energy	1688.46625831	Eh
Virial Ratio	2.00306943
Dispersion correction	-0.016864038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.66374	-26.12453	-1.46079
y	7.90114	-8.01919	-0.11805
z	-3.31105	3.19284	-0.11821
μ [Debye]			3.73724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64888262	Eh
Final Single Point Energy	-1693.66574666
Nuclear Repulsion	2217.2713464	Eh
Dispersion correction	-0.016864038	Eh

Report data

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