Halfenprox_CONF61_water

Title:	Halfenprox_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418740
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_CONF61_water
Br	2.126083	-3.493274	-1.889554
F	3.241477	-1.808460	-0.136127
F	3.731128	-1.359296	-2.180598
O	-4.011843	0.850364	-0.373711
O	1.802559	-0.762884	-1.477979
O	0.496720	3.186072	-0.303539
C	-3.387935	-1.129762	0.860208
C	-3.900536	0.313495	0.925995
C	-1.990025	-1.112304	0.252557
C	-4.350486	-2.001809	0.049066
C	-3.378487	-1.662466	2.295669
C	-0.857660	-0.942535	1.048291
C	-1.798306	-1.176637	-1.128515
C	-4.316939	2.221058	-0.400413
C	0.416379	-0.849130	0.505597
C	-0.535953	-1.080708	-1.691629
C	0.560960	-0.921488	-0.866225
C	-3.148835	3.115406	-0.063277
C	-1.838257	2.712973	-0.300558
C	-3.384584	4.389038	0.445854
C	-0.795297	3.584339	-0.030114
C	-2.331305	5.254753	0.700400
C	-1.022381	4.856527	0.468659
C	2.738259	-1.710514	-1.373653
C	1.208421	2.545455	0.672840
C	2.473348	2.095017	0.307297
C	0.734601	2.343292	1.963351
C	3.261219	1.436653	1.236851
C	1.538501	1.680970	2.883295
C	2.800025	1.225350	2.531310
H	-4.880303	0.329648	1.424170
H	-3.213563	0.909605	1.541659
H	-3.999142	-3.034321	0.014004
H	-5.333580	-2.004127	0.522968
H	-4.491460	-1.666971	-0.977129
H	-2.933684	-2.657234	2.342656
H	-4.400542	-1.739421	2.668959
H	-2.833543	-1.017528	2.985642
H	-0.946736	-0.870477	2.123465
H	-2.637100	-1.302715	-1.797655
H	-4.652134	2.442066	-1.417469
H	-5.158463	2.454256	0.264358
H	1.265470	-0.702287	1.159056
H	-0.411656	-1.120191	-2.766001
H	-1.618075	1.728811	-0.698043
H	-4.401488	4.707417	0.641865
H	-2.528255	6.243449	1.093351
H	-0.193029	5.521568	0.672340
H	2.831917	2.259360	-0.701128
H	-0.246921	2.684988	2.263634
H	4.242808	1.086682	0.945197
H	1.164206	1.522391	3.886333
H	3.416921	0.709654	3.254710

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	1.954264
F2	C24	1.339512
F3	C24	1.326764
O4	C14	1.404492
O4	C8	1.410622
O5	C17	1.393186
O5	C24	1.335822
O6	C25	1.367561
O6	C21	1.379379
C7	C11	1.531147
C7	C8	1.532997
C7	C10	1.531314
C7	C9	1.524368
C8	H31	1.099265
C8	H32	1.098327
C9	C13	1.395799
C9	C12	1.394369
C10	H34	1.091358
C10	H35	1.088608
C10	H33	1.091216
C11	H38	1.090400
C11	H36	1.090697
C11	H37	1.090809
C12	H39	1.081261
C12	C15	1.387954
C13	H40	1.080379
C13	C16	1.385581
C14	H42	1.097481
C14	C18	1.509300
C14	H41	1.093436
C15	C17	1.381316
C15	H43	1.081447
C16	C17	1.381977
C16	H44	1.082259
C18	C19	1.391355
C18	C20	1.391736
C19	H45	1.083997
C19	C21	1.385707
C20	H46	1.083457
C20	C22	1.386958
C21	C23	1.385209
C22	C23	1.387649
C22	H47	1.081998
C23	H48	1.082400
C25	C26	1.391602
C25	C27	1.389530
C26	C28	1.385011
C26	H49	1.082821
C27	H50	1.081809
C27	C29	1.389684
C28	H51	1.082155
C28	C30	1.390314
C29	H52	1.082280
C29	C30	1.386696
C30	H53	1.081578

Solvation input


CPCM Dielectric	-0.02584671Eh
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	-3928.10083652	Eh
Nuclear Repulsion	3618.55269205	Eh
Electronic Energy	-7546.65352857	Eh
One Electron Energy	-12634.97162060	Eh
Two Electron Energy	5088.31809203	Eh
Potential Energy	-7846.88654360	Eh
Kinetic Energy	3918.78570708	Eh
Virial Ratio	2.00237704
Dispersion correction	-0.034585272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.08001	62.89893	-2.18109
y	50.17637	-49.67559	0.50078
z	39.53420	-37.95084	1.58336
μ [Debye]			6.96793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10083652	Eh
Final Single Point Energy	-3928.13542179
CPCM Dielectric	-0.02584671	Eh
Nuclear Repulsion	3618.55269205	Eh
Dispersion correction	-0.034585272	Eh

Report data

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