oxyfluorfen_CONF16_water

Title:	oxyfluorfen_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362935
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_CONF16_water
Cl	-1.535289	-1.438696	2.982563
F	-4.957694	1.627972	-0.334686
F	-5.121496	0.167825	-1.903177
F	-5.786934	-0.309021	0.084879
O	0.269572	-1.620491	0.749122
O	3.133703	2.017213	-0.477456
O	5.322385	1.200065	-1.639564
O	6.160837	-0.508443	-0.678445
N	5.216777	0.195732	-0.972026
C	1.448607	-1.112331	0.302126
C	2.875810	0.726535	-0.311362
C	-0.924505	-1.085435	0.383850
C	1.635974	0.246672	0.107605
C	3.912850	-0.206848	-0.514657
C	-3.465130	-0.187248	-0.270484
C	2.475883	-2.029006	0.114361
C	3.706549	-1.561451	-0.282191
C	-1.908735	-0.986693	1.362183
C	-1.214851	-0.719405	-0.921409
C	-3.179416	-0.547742	1.039682
C	-2.480505	-0.265291	-1.246501
C	2.118062	2.992891	-0.216392
C	-4.831519	0.320787	-0.608374
C	2.719781	4.350054	-0.474199
H	0.823555	0.933927	0.299624
H	2.308087	-3.085175	0.271198
H	4.510557	-2.264894	-0.443726
H	-0.460419	-0.803162	-1.692665
H	-3.929828	-0.487083	1.816781
H	-2.684259	0.009961	-2.271714
H	1.260370	2.815940	-0.870503
H	1.781930	2.908230	0.820509
H	3.560846	4.548904	0.189666
H	3.055703	4.450961	-1.506160
H	1.963654	5.113257	-0.292969

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	1.723195
F2	C23	1.341476
F3	C23	1.335664
F4	C23	1.337937
O5	C10	1.359469
O5	C12	1.358502
O6	C11	1.326629
O6	C22	1.432351
O7	N9	1.210556
O8	N9	1.213796
N9	C14	1.439265
C10	C13	1.385581
C10	C16	1.389548
C11	C14	1.409959
C11	C13	1.393914
C12	C19	1.386355
C12	C18	1.391256
C13	H25	1.081303
C14	C17	1.389802
C15	C23	1.496425
C15	C21	1.388591
C15	C20	1.388569
C16	C17	1.374918
C16	H26	1.080854
C17	H27	1.080442
C18	C20	1.382503
C19	H28	1.082136
C19	C21	1.383396
C20	H29	1.081980
C21	H30	1.080898
C22	H32	1.093305
C22	C24	1.506792
C22	H31	1.093073
C24	H35	1.089519
C24	H34	1.089940
C24	H33	1.089793

Solvation input


CPCM Dielectric	-0.03397698Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.65962073	Eh
Nuclear Repulsion	2182.77215246	Eh
Electronic Energy	-3876.43177319	Eh
One Electron Energy	-6664.58232238	Eh
Two Electron Energy	2788.15054919	Eh
Potential Energy	-3382.06505792	Eh
Kinetic Energy	1688.40543719	Eh
Virial Ratio	2.00311192
Dispersion correction	-0.015812122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40557	-30.42417	-2.01861
y	13.64902	-13.46721	0.18181
z	-5.43290	5.57623	0.14333
μ [Debye]			5.16453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65962073	Eh
Final Single Point Energy	-1693.67543285
CPCM Dielectric	-0.03397698	Eh
Nuclear Repulsion	2182.77215246	Eh
Dispersion correction	-0.015812122	Eh

Report data

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