Halfenprox_CONF351_gas

Title:	Halfenprox_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412125
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_CONF351_gas
Br	1.837826	-0.354210	-1.889630
F	2.046401	-3.020576	-1.819382
F	3.801260	-2.017990	-1.091647
O	-3.439742	0.348120	-0.132454
O	2.112276	-2.138603	0.220279
O	1.022735	2.816763	-0.392057
C	-3.215925	-0.957997	1.854553
C	-3.542383	0.417150	1.263400
C	-1.801781	-1.337091	1.432047
C	-4.262220	-1.968933	1.382836
C	-3.302617	-0.856511	3.382011
C	-1.528678	-2.419438	0.603651
C	-0.720529	-0.564219	1.854485
C	-3.697010	1.550263	-0.795119
C	-0.237632	-2.715034	0.187465
C	0.572517	-0.833902	1.446557
C	0.801310	-1.902833	0.599563
C	-2.613315	2.589893	-0.633393
C	-1.276984	2.212262	-0.547015
C	-2.940829	3.940373	-0.616241
C	-0.295527	3.186307	-0.452832
C	-1.949520	4.906450	-0.535192
C	-0.617728	4.534912	-0.448136
C	2.476301	-2.003928	-1.058563
C	1.567176	2.527658	0.819100
C	2.873819	2.048133	0.807981
C	0.893311	2.687419	2.024536
C	3.491872	1.711354	1.999117
C	1.529943	2.345747	3.211165
C	2.823736	1.851026	3.209507
H	-4.560738	0.712039	1.564568
H	-2.859462	1.173360	1.675623
H	-4.074606	-2.959236	1.800719
H	-5.253139	-1.659106	1.718757
H	-4.299613	-2.056089	0.298102
H	-3.053016	-1.811743	3.844026
H	-4.313897	-0.589635	3.695390
H	-2.624706	-0.107535	3.792215
H	-2.328660	-3.055616	0.253700
H	-0.874082	0.288851	2.502721
H	-3.793844	1.295954	-1.854171
H	-4.661047	1.980687	-0.484531
H	-0.061598	-3.569147	-0.451090
H	1.394800	-0.212093	1.774481
H	-0.995965	1.165232	-0.551811
H	-3.980219	4.241935	-0.670554
H	-2.215606	5.955129	-0.528740
H	0.166873	5.276778	-0.376464
H	3.390019	1.932410	-0.135314
H	-0.117786	3.071217	2.049555
H	4.504395	1.330372	1.979156
H	0.999480	2.471041	4.146336
H	3.309003	1.581297	4.137418

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	1.954454
F2	C24	1.340609
F3	C24	1.325447
O4	C8	1.401324
O4	C14	1.396589
O5	C17	1.384946
O5	C24	1.336446
O6	C25	1.359007
O6	C21	1.370427
C7	C8	1.532014
C7	C11	1.533278
C7	C10	1.529458
C7	C9	1.523820
C8	H32	1.099164
C8	H31	1.102138
C9	C12	1.390072
C9	C13	1.394593
C10	H34	1.091218
C10	H35	1.088872
C10	H33	1.091112
C11	H37	1.091841
C11	H38	1.090319
C11	H36	1.090058
C12	H39	1.080351
C12	C15	1.388304
C13	H40	1.082366
C13	C16	1.382426
C14	H41	1.093454
C14	C18	1.510424
C14	H42	1.100499
C15	H43	1.080856
C15	C17	1.381628
C16	H44	1.081818
C16	C17	1.382881
C18	C19	1.391347
C18	C20	1.389732
C19	H45	1.084097
C19	C21	1.385962
C20	H46	1.083615
C20	C22	1.386567
C21	C23	1.386568
C22	H47	1.081929
C22	C23	1.385384
C23	H48	1.082174
C25	C27	1.390213
C25	C26	1.391899
C26	C28	1.383551
C26	H49	1.081508
C27	H50	1.081778
C27	C29	1.389291
C28	C30	1.389589
C28	H51	1.082011
C29	H52	1.082421
C29	C30	1.385154
C30	H53	1.081322

Total SCF energy

	Value	Units
Total Energy	-3928.09394368	Eh
Nuclear Repulsion	3724.75018342	Eh
Electronic Energy	-7652.84412710	Eh
One Electron Energy	-12845.87618106	Eh
Two Electron Energy	5193.03205396	Eh
Potential Energy	-7846.93302743	Eh
Kinetic Energy	3918.83908374	Eh
Virial Ratio	2.00236163
Dispersion correction	-0.035277695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.35034	55.90016	-1.45018
y	19.88367	-19.18855	0.69511
z	46.98395	-46.12132	0.86263
μ [Debye]			4.63858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09394368	Eh
Final Single Point Energy	-3928.12922138
Nuclear Repulsion	3724.75018342	Eh
Dispersion correction	-0.035277695	Eh

Report data

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