Halfenprox_CONF613_water

Title:	Halfenprox_CONF613_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460442
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF613_water
Br	2.945671	-2.681930	1.218217
F	3.048841	-2.000089	-1.364245
F	3.675992	-4.023421	-0.992771
O	-4.098872	1.238149	0.895089
O	1.570702	-3.629055	-1.010836
O	0.243597	4.428214	-0.584738
C	-3.314807	-0.938953	0.213271
C	-2.933971	0.485424	0.636676
C	-2.005478	-1.659211	-0.094446
C	-4.190171	-0.910324	-1.046997
C	-4.094889	-1.620852	1.336447
C	-1.560015	-2.750650	0.647137
C	-1.205216	-1.232796	-1.157759
C	-3.842818	2.540038	1.386027
C	-0.366007	-3.392428	0.349308
C	-0.008177	-1.857704	-1.471052
C	0.402507	-2.931535	-0.700619
C	-3.153661	3.399527	0.360545
C	-1.776445	3.568425	0.418798
C	-3.867561	3.943986	-0.703735
C	-1.115490	4.242730	-0.599323
C	-3.203052	4.648394	-1.695935
C	-1.822321	4.790328	-1.659043
C	2.761050	-3.115530	-0.682218
C	1.060969	3.429550	-0.115827
C	2.175034	3.818924	0.613940
C	0.830671	2.086878	-0.394922
C	3.066094	2.856440	1.067599
C	1.722240	1.135877	0.078645
C	2.841169	1.511516	0.809817
H	-2.297436	0.445262	1.533060
H	-2.339726	0.954512	-0.156943
H	-4.363625	-1.922872	-1.414584
H	-5.164710	-0.468234	-0.837888
H	-3.735560	-0.335206	-1.854995
H	-3.545116	-1.619286	2.279299
H	-4.332080	-2.655928	1.085358
H	-5.041216	-1.109494	1.508635
H	-2.140511	-3.128515	1.476235
H	-1.514132	-0.398586	-1.774551
H	-4.815046	2.961071	1.647459
H	-3.240961	2.494285	2.302466
H	-0.047165	-4.246475	0.932093
H	0.573405	-1.515732	-2.316386
H	-1.225570	3.151108	1.253573
H	-4.942104	3.818454	-0.755595
H	-3.758103	5.078851	-2.519008
H	-1.299797	5.321086	-2.444463
H	2.343638	4.867663	0.822650
H	-0.029231	1.775148	-0.975025
H	3.934331	3.163690	1.635450
H	1.534083	0.092590	-0.135902
H	3.534371	0.764639	1.172966

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.957996
F2	C24	1.338728
F3	C24	1.325831
O4	C8	1.410804
O4	C14	1.414743
O5	C17	1.395510
O5	C24	1.337395
O6	C25	1.373064
O6	C21	1.371763
C7	C8	1.534001
C7	C9	1.525714
C7	C10	1.534717
C7	C11	1.528083
C8	H32	1.096814
C8	H31	1.100134
C9	C12	1.392703
C9	C13	1.397456
C10	H35	1.091005
C10	H34	1.090365
C10	H33	1.091082
C11	H36	1.091431
C11	H38	1.089344
C11	H37	1.091186
C12	H39	1.080352
C12	C15	1.387889
C13	H40	1.082482
C13	C16	1.386205
C14	C18	1.505082
C14	H42	1.097354
C14	H41	1.091257
C15	C17	1.380356
C15	H43	1.081987
C16	C17	1.383959
C16	H44	1.081560
C18	C19	1.388756
C18	C20	1.392401
C19	C21	1.388567
C19	H45	1.083728
C20	C22	1.386443
C20	H46	1.083093
C21	C23	1.386535
C22	C23	1.388497
C22	H47	1.082046
C23	H48	1.082414
C25	C26	1.387556
C25	C27	1.390575
C26	H49	1.082516
C26	C28	1.387865
C27	C29	1.386926
C27	H50	1.083110
C28	C30	1.387755
C28	H51	1.081986
C29	C30	1.388423
C29	H52	1.081610
C30	H53	1.081772

Solvation input


CPCM Dielectric	-0.02609786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09905735	Eh
Nuclear Repulsion	3521.27688807	Eh
Electronic Energy	-7449.37594542	Eh
One Electron Energy	-12438.54402942	Eh
Two Electron Energy	4989.16808400	Eh
Potential Energy	-7846.87002538	Eh
Kinetic Energy	3918.77096803	Eh
Virial Ratio	2.00238036
Dispersion correction	-0.031794956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.95502	71.91251	-1.04251
y	47.22015	-47.04223	0.17792
z	-7.15472	7.58113	0.42641
μ [Debye]			2.89842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09905735	Eh
Final Single Point Energy	-3928.13085231
CPCM Dielectric	-0.02609786	Eh
Nuclear Repulsion	3521.27688807	Eh
Dispersion correction	-0.031794956	Eh

Report data

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