Halfenprox_CONF46_gas

Title:	Halfenprox_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418935
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_CONF46_gas
Br	2.067271	-0.855113	2.134832
F	3.180524	-1.564182	-0.206115
F	3.478659	-3.007904	1.348773
O	-4.165758	0.328220	0.613588
O	1.561611	-2.961711	0.404417
O	1.021195	3.114071	0.474453
C	-3.603495	-1.206445	-1.255829
C	-3.924554	0.218333	-0.764350
C	-2.225509	-1.657355	-0.785705
C	-3.611232	-1.166576	-2.791213
C	-4.715782	-2.148561	-0.797751
C	-1.085512	-0.951752	-1.171962
C	-2.032981	-2.777261	0.017416
C	-3.052780	0.565570	1.441844
C	0.191135	-1.332739	-0.792715
C	-0.766776	-3.172065	0.420864
C	0.339712	-2.452090	0.011276
C	-2.350825	1.865057	1.138802
C	-0.981466	1.885422	0.924832
C	-3.068482	3.058456	1.073959
C	-0.334184	3.085870	0.657867
C	-2.414776	4.249827	0.814471
C	-1.041985	4.272578	0.598809
C	2.579142	-2.199573	0.807385
C	1.551879	2.421478	-0.570719
C	2.851476	1.954675	-0.421546
C	0.863945	2.211400	-1.760739
C	3.462795	1.282020	-1.465857
C	1.487831	1.528986	-2.795774
C	2.784880	1.058546	-2.656058
H	-3.142802	0.915397	-1.094198
H	-4.848888	0.536205	-1.257117
H	-2.903396	-0.440099	-3.192724
H	-3.348949	-2.141068	-3.203379
H	-4.601494	-0.899967	-3.165574
H	-5.677488	-1.794245	-1.172218
H	-4.795912	-2.204397	0.287090
H	-4.570577	-3.158183	-1.185457
H	-1.175284	-0.068688	-1.791776
H	-2.877079	-3.362255	0.353755
H	-3.454581	0.596440	2.457728
H	-2.329590	-0.256561	1.413939
H	1.035752	-0.754044	-1.140833
H	-0.638141	-4.042877	1.049921
H	-0.412413	0.963376	0.962847
H	-4.139838	3.050448	1.229635
H	-2.975028	5.174647	0.772138
H	-0.524178	5.199288	0.389400
H	3.371511	2.119242	0.512632
H	-0.143619	2.586306	-1.887777
H	4.474495	0.919889	-1.341582
H	0.952309	1.370730	-3.722977
H	3.263594	0.525793	-3.466201

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	1.957473
F2	C24	1.338867
F3	C24	1.325002
O4	C8	1.403199
O4	C14	1.407502
O5	C24	1.333644
O5	C17	1.381054
O6	C21	1.368023
O6	C25	1.361505
C7	C10	1.535921
C7	C9	1.524199
C7	C11	1.527940
C7	C8	1.540981
C8	H31	1.098105
C8	H32	1.094648
C9	C12	1.395229
C9	C13	1.391496
C10	H35	1.091717
C10	H33	1.090877
C10	H34	1.090095
C11	H36	1.091166
C11	H37	1.089228
C11	H38	1.091209
C12	H39	1.082604
C12	C15	1.385210
C13	H40	1.080668
C13	C16	1.386332
C14	H42	1.095300
C14	C18	1.507727
C14	H41	1.092894
C15	H43	1.081412
C15	C17	1.386154
C16	H44	1.081930
C16	C17	1.382187
C18	C20	1.394072
C18	C19	1.386125
C19	C21	1.389719
C19	H45	1.084175
C20	C22	1.383485
C20	H46	1.082637
C21	C23	1.383021
C22	C23	1.389814
C22	H47	1.082112
C23	H48	1.082020
C25	C26	1.388924
C25	C27	1.390516
C26	H49	1.081761
C26	C28	1.384471
C27	C29	1.387883
C27	H50	1.082533
C28	C30	1.387836
C28	H51	1.081721
C29	C30	1.386784
C29	H52	1.082374
C30	H53	1.081353

Total SCF energy

	Value	Units
Total Energy	-3928.09009342	Eh
Nuclear Repulsion	3721.48965804	Eh
Electronic Energy	-7649.57975146	Eh
One Electron Energy	-12838.68775443	Eh
Two Electron Energy	5189.10800297	Eh
Potential Energy	-7846.92145809	Eh
Kinetic Energy	3918.83136467	Eh
Virial Ratio	2.00236262
Dispersion correction	-0.036583764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.34849	61.51518	-0.83330
y	17.05725	-17.01931	0.03794
z	-39.60103	38.93023	-0.67080
μ [Debye]			2.72081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09009342	Eh
Final Single Point Energy	-3928.12667719
Nuclear Repulsion	3721.48965804	Eh
Dispersion correction	-0.036583764	Eh

Report data

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