Halfenprox_CONF266_water

Title:	Halfenprox_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460407
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_CONF266_water
Br	3.837199	-1.600009	-2.199840
F	1.842706	-3.295749	-1.605136
F	2.735345	-2.379766	0.111849
O	-3.911396	0.593967	0.816783
O	1.406024	-1.157395	-1.193513
O	0.476650	2.797996	-0.323532
C	-3.782097	-1.780899	1.098617
C	-4.584271	-0.608620	0.523814
C	-2.370690	-1.696454	0.530370
C	-4.463575	-3.080252	0.659641
C	-3.807322	-1.721907	2.625853
C	-1.260252	-1.419290	1.321576
C	-2.167659	-1.824053	-0.845496
C	-4.296552	1.698270	0.036970
C	0.007417	-1.264591	0.773739
C	-0.912321	-1.679791	-1.411194
C	0.164529	-1.392563	-0.591638
C	-3.172967	2.696625	-0.009337
C	-1.851743	2.268182	-0.099522
C	-3.448544	4.060543	-0.017183
C	-0.832710	3.204338	-0.187302
C	-2.420038	4.985267	-0.122764
C	-1.100523	4.563626	-0.198720
C	2.317288	-2.135403	-1.137464
C	1.097993	2.149167	0.709098
C	0.588212	2.093279	2.000842
C	2.320197	1.556548	0.408463
C	1.307064	1.426041	2.984882
C	3.024905	0.896611	1.401969
C	2.522822	0.824012	2.695907
H	-4.693124	-0.729635	-0.562111
H	-5.597080	-0.610823	0.949616
H	-5.484507	-3.123189	1.043776
H	-4.518037	-3.177819	-0.424881
H	-3.927316	-3.947614	1.046740
H	-3.245763	-2.548317	3.064436
H	-4.837398	-1.805376	2.975939
H	-3.400867	-0.793687	3.027727
H	-1.361381	-1.302502	2.391443
H	-3.001572	-2.029593	-1.504454
H	-4.530297	1.380945	-0.988428
H	-5.204243	2.171433	0.431589
H	0.841851	-1.016105	1.415979
H	-0.779236	-1.767903	-2.481613
H	-1.608689	1.211787	-0.108937
H	-4.473837	4.401128	0.058713
H	-2.644131	6.043627	-0.131386
H	-0.291171	5.278766	-0.270549
H	-0.354772	2.559031	2.254480
H	2.711411	1.611249	-0.599525
H	0.905182	1.383061	3.988790
H	3.973710	0.435435	1.160444
H	3.073260	0.304328	3.468487

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	1.930134
F2	C24	1.338039
F3	C24	1.339876
O4	C14	1.405681
O4	C8	1.408832
O5	C17	1.399595
O5	C24	1.337925
O6	C25	1.368711
O6	C21	1.377714
C7	C11	1.528583
C7	C10	1.531480
C7	C9	1.523846
C7	C8	1.532358
C8	H32	1.098678
C8	H31	1.098056
C9	C13	1.396607
C9	C12	1.391366
C10	H33	1.091653
C10	H34	1.090263
C10	H35	1.090750
C11	H37	1.091139
C11	H38	1.090092
C11	H36	1.091172
C12	H39	1.080963
C12	C15	1.389619
C13	H40	1.082536
C13	C16	1.384449
C14	C18	1.503762
C14	H42	1.097046
C14	H41	1.098532
C15	C17	1.380332
C15	H43	1.081895
C16	C17	1.383394
C16	H44	1.082253
C18	C20	1.391502
C18	C19	1.391880
C19	H45	1.084036
C19	C21	1.386550
C20	C22	1.387114
C20	H46	1.083044
C21	C23	1.385467
C22	H47	1.081859
C22	C23	1.387325
C23	H48	1.082421
C25	C26	1.389821
C25	C27	1.391173
C26	H49	1.081885
C26	C28	1.389349
C27	H50	1.082627
C27	C29	1.385346
C28	C30	1.387088
C28	H51	1.082214
C29	C30	1.389832
C29	H52	1.082242
C30	H53	1.081635

Solvation input


CPCM Dielectric	-0.02708613Eh
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	-3928.09901450	Eh
Nuclear Repulsion	3599.04439532	Eh
Electronic Energy	-7527.14340982	Eh
One Electron Energy	-12596.30229925	Eh
Two Electron Energy	5069.15888943	Eh
Potential Energy	-7846.89692082	Eh
Kinetic Energy	3918.79790631	Eh
Virial Ratio	2.00237346
Dispersion correction	-0.033922880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.05694	82.65578	-2.40115
y	24.49149	-24.53052	-0.03903
z	41.56878	-41.25135	0.31743
μ [Debye]			6.15715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0990145	Eh
Final Single Point Energy	-3928.13293738
CPCM Dielectric	-0.02708613	Eh
Nuclear Repulsion	3599.04439532	Eh
Dispersion correction	-0.033922880	Eh

Report data

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