Halfenprox_CONF173_water

Title:	Halfenprox_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF173_water
Br	2.001258	-1.401274	2.063725
F	3.279763	-1.732242	-0.267082
F	3.545955	-3.375524	1.085047
O	-3.262505	0.546144	-0.236881
O	1.691439	-3.260248	0.024305
O	0.926967	3.146359	0.752273
C	-3.465455	-1.423651	-1.593941
C	-4.053254	-0.597254	-0.445433
C	-2.070928	-1.888729	-1.186890
C	-3.441723	-0.595360	-2.881377
C	-4.407213	-2.611038	-1.819566
C	-1.902256	-3.027218	-0.398371
C	-0.921725	-1.180318	-1.536209
C	-3.621447	1.296523	0.897473
C	-0.648873	-3.448716	0.012589
C	0.346392	-1.586771	-1.141408
C	0.467370	-2.725913	-0.365753
C	-2.663185	2.445395	1.031086
C	-1.302378	2.243942	0.820562
C	-3.122039	3.713688	1.370556
C	-0.425649	3.313174	0.925738
C	-2.230211	4.768775	1.500847
C	-0.876612	4.579790	1.266107
C	2.644451	-2.526132	0.603352
C	1.408160	2.510883	-0.362848
C	0.722519	2.467554	-1.571325
C	2.672173	1.945661	-0.248159
C	1.313605	1.843504	-2.662018
C	3.254685	1.340002	-1.350309
C	2.577686	1.278896	-2.561483
H	-5.086741	-0.313343	-0.691402
H	-4.094757	-1.211993	0.465267
H	-3.026302	-1.173906	-3.708134
H	-4.459842	-0.313474	-3.154826
H	-2.865757	0.325137	-2.799840
H	-4.618949	-3.163682	-0.903738
H	-3.991491	-3.311056	-2.545407
H	-5.363431	-2.258942	-2.208924
H	-2.757189	-3.610893	-0.085959
H	-0.987382	-0.290486	-2.146718
H	-4.648629	1.674589	0.817294
H	-3.586604	0.668812	1.798867
H	-0.541564	-4.337863	0.620221
H	1.204398	-1.011160	-1.462050
H	-0.923480	1.259863	0.570324
H	-4.180902	3.878946	1.526276
H	-2.593491	5.753238	1.764504
H	-0.178553	5.403222	1.345817
H	-0.256379	2.916321	-1.677631
H	3.196725	1.988640	0.697652
H	0.776709	1.809570	-3.601113
H	4.243485	0.910869	-1.257710
H	3.030738	0.798566	-3.418280

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	1.952356
F2	C24	1.338483
F3	C24	1.328987
O4	C14	1.406651
O4	C8	1.405751
O5	C24	1.335086
O5	C17	1.391404
O6	C21	1.373859
O6	C25	1.370719
C7	C8	1.532159
C7	C9	1.525350
C7	C10	1.531052
C7	C11	1.532221
C8	H31	1.099637
C8	H32	1.099546
C9	C12	1.395124
C9	C13	1.394467
C10	H33	1.091246
C10	H34	1.091238
C10	H35	1.088898
C11	H37	1.090731
C11	H38	1.090836
C11	H36	1.090407
C12	H39	1.081290
C12	C15	1.384745
C13	C16	1.388954
C13	H40	1.081126
C14	C18	1.502007
C14	H41	1.097481
C14	H42	1.098975
C15	H43	1.082273
C15	C17	1.382601
C16	H44	1.081810
C16	C17	1.383445
C18	C20	1.390811
C18	C19	1.391653
C19	H45	1.083787
C19	C21	1.386713
C20	C22	1.387639
C20	H46	1.082936
C21	C23	1.386916
C22	H47	1.081968
C22	C23	1.386740
C23	H48	1.082442
C25	C27	1.389373
C25	C26	1.390107
C26	C28	1.388680
C26	H49	1.082097
C27	H50	1.082386
C27	C29	1.385957
C28	C30	1.388089
C28	H51	1.082270
C29	C30	1.388886
C29	H52	1.081876
C30	H53	1.081700

Solvation input


CPCM Dielectric	-0.02616366Eh
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	-3928.09995265	Eh
Nuclear Repulsion	3631.22091222	Eh
Electronic Energy	-7559.32086487	Eh
One Electron Energy	-12660.34498393	Eh
Two Electron Energy	5101.02411906	Eh
Potential Energy	-7846.86623858	Eh
Kinetic Energy	3918.76628594	Eh
Virial Ratio	2.00238179
Dispersion correction	-0.032462473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.04754	61.54806	-2.49948
y	24.84091	-24.97970	-0.13879
z	-39.35009	38.91168	-0.43841
μ [Debye]			6.45981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09995265	Eh
Final Single Point Energy	-3928.13241512
CPCM Dielectric	-0.02616366	Eh
Nuclear Repulsion	3631.22091222	Eh
Dispersion correction	-0.032462473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License