Halfenprox_CONF315_water

Title:	Halfenprox_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460414
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_CONF315_water
Br	2.234449	-3.387269	-0.728604
F	3.683511	-1.501938	0.531753
F	2.798495	-0.829152	-1.301437
O	-4.105371	0.868383	-0.016534
O	1.598056	-1.018152	0.564801
O	0.565553	1.993390	1.601244
C	-3.998088	-1.494128	-0.423609
C	-4.635334	-0.368850	0.400163
C	-2.488414	-1.416704	-0.223959
C	-4.402717	-1.356391	-1.892470
C	-4.557974	-2.822081	0.095181
C	-1.917719	-1.812725	0.987281
C	-1.636394	-0.880409	-1.186066
C	-4.234439	1.940760	0.891819
C	-0.558565	-1.695109	1.223288
C	-0.271495	-0.738572	-0.966120
C	0.254036	-1.159464	0.240644
C	-2.939642	2.705811	0.944304
C	-1.753221	2.021424	1.202273
C	-2.901761	4.078715	0.742493
C	-0.556946	2.711768	1.272004
C	-1.693465	4.763292	0.817501
C	-0.513615	4.089297	1.083524
C	2.567595	-1.537616	-0.187499
C	1.720371	2.149783	0.882731
C	2.907075	1.907521	1.562388
C	1.730257	2.463243	-0.470839
C	4.111798	1.975436	0.879922
C	2.946465	2.542247	-1.136480
C	4.139475	2.300032	-0.470237
H	-5.726561	-0.396659	0.273060
H	-4.429483	-0.535773	1.465569
H	-3.945172	-2.136926	-2.502607
H	-5.485100	-1.461407	-1.982844
H	-4.134730	-0.394671	-2.328194
H	-5.635051	-2.868078	-0.074046
H	-4.394849	-2.962485	1.163643
H	-4.104812	-3.665743	-0.426909
H	-2.534200	-2.219129	1.778087
H	-2.025002	-0.546901	-2.137873
H	-5.053959	2.604349	0.593975
H	-4.475334	1.571983	1.895891
H	-0.135292	-2.013009	2.167165
H	0.345952	-0.292030	-1.733226
H	-1.758474	0.950313	1.368003
H	-3.816000	4.617837	0.527146
H	-1.670041	5.834387	0.666378
H	0.423120	4.628456	1.146129
H	2.882335	1.656112	2.615225
H	0.808044	2.638554	-1.009903
H	5.033909	1.778931	1.411283
H	2.954483	2.787050	-2.190585
H	5.081449	2.359323	-0.998687

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	1.955760
F2	C24	1.328106
F3	C24	1.340184
O4	C8	1.408986
O4	C14	1.411296
O5	C17	1.389761
O5	C24	1.332593
O6	C25	1.369060
O6	C21	1.372760
C7	C9	1.524785
C7	C10	1.529787
C7	C11	1.531690
C7	C8	1.533275
C8	H31	1.098956
C8	H32	1.097874
C9	C12	1.396291
C9	C13	1.392552
C10	H34	1.091214
C10	H33	1.091260
C10	H35	1.089302
C11	H37	1.089924
C11	H36	1.091260
C11	H38	1.090733
C12	H39	1.081937
C12	C15	1.384497
C13	C16	1.389764
C13	H40	1.080824
C14	C18	1.504845
C14	H42	1.096443
C14	H41	1.095753
C15	C17	1.383049
C15	H43	1.082185
C16	C17	1.381887
C16	H44	1.081246
C18	C19	1.393746
C18	C20	1.388174
C19	H45	1.083869
C19	C21	1.382936
C20	C22	1.390774
C20	H46	1.082987
C21	C23	1.391039
C22	H47	1.081957
C22	C23	1.384588
C23	H48	1.082628
C25	C26	1.388845
C25	C27	1.389427
C26	C28	1.386265
C26	H49	1.082721
C27	C29	1.388698
C27	H50	1.082497
C28	C30	1.388905
C28	H51	1.082242
C29	H52	1.082188
C29	C30	1.387739
C30	H53	1.081707

Solvation input


CPCM Dielectric	-0.02957927Eh
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	-3928.09826797	Eh
Nuclear Repulsion	3647.93951716	Eh
Electronic Energy	-7576.03778513	Eh
One Electron Energy	-12694.70380334	Eh
Two Electron Energy	5118.66601821	Eh
Potential Energy	-7846.88674292	Eh
Kinetic Energy	3918.78847495	Eh
Virial Ratio	2.00237568
Dispersion correction	-0.034231996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.08195	64.04673	-2.03522
y	45.46650	-45.26557	0.20092
z	8.24593	-8.05415	0.19178
μ [Debye]			5.22108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09826797	Eh
Final Single Point Energy	-3928.13249997
CPCM Dielectric	-0.02957927	Eh
Nuclear Repulsion	3647.93951716	Eh
Dispersion correction	-0.034231996	Eh

Report data

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