Halfenprox_CONF117_gas

Title:	Halfenprox_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460221
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_CONF117_gas
Br	1.539424	-3.525685	-2.024678
F	2.849385	-2.188220	-0.109994
F	3.393631	-1.579788	-2.099748
O	-3.589287	1.461680	1.459823
O	1.547657	-0.844468	-1.308962
O	1.135755	2.204434	-0.736358
C	-3.603848	-0.925435	1.129022
C	-4.267164	0.418648	0.811201
C	-2.208471	-0.933095	0.516805
C	-4.459901	-2.034966	0.504791
C	-3.586872	-1.138088	2.642992
C	-2.057976	-0.892086	-0.869400
C	-1.049850	-0.940553	1.283637
C	-3.529776	2.664231	0.737912
C	-0.812054	-0.881812	-1.466463
C	0.212810	-0.929109	0.704909
C	0.319151	-0.913423	-0.671635
C	-2.491784	2.630922	-0.354578
C	-1.159464	2.422805	-0.009879
C	-2.839747	2.787848	-1.688419
C	-0.183659	2.415401	-0.993107
C	-1.859318	2.749413	-2.671859
C	-0.531600	2.571473	-2.331188
C	2.365796	-1.898142	-1.327055
C	1.710939	2.605010	0.432071
C	2.684484	1.774305	0.970572
C	1.412886	3.819897	1.039056
C	3.351561	2.156201	2.123703
C	2.082889	4.184626	2.196865
C	3.051129	3.357978	2.747262
H	-4.278854	0.562747	-0.277208
H	-5.317027	0.391169	1.139895
H	-4.009094	-3.012580	0.675430
H	-5.457068	-2.046355	0.948950
H	-4.584993	-1.915890	-0.571865
H	-3.051421	-0.351851	3.172467
H	-3.133646	-2.096524	2.901350
H	-4.608581	-1.147632	3.026411
H	-2.927091	-0.858144	-1.513379
H	-1.110245	-0.948541	2.362379
H	-4.508038	2.932222	0.315095
H	-3.277347	3.440969	1.463777
H	-0.715788	-0.840633	-2.542702
H	1.090654	-0.910461	1.335000
H	-0.894049	2.264580	1.027960
H	-3.876132	2.945938	-1.961488
H	-2.131150	2.868056	-3.712489
H	0.241782	2.550199	-3.087729
H	2.923157	0.842144	0.476793
H	0.669809	4.480392	0.611666
H	4.111243	1.505370	2.536140
H	1.848766	5.131338	2.665781
H	3.570944	3.651685	3.648954

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	1.954089
F2	C24	1.341358
F3	C24	1.324707
O4	C14	1.403861
O4	C8	1.402905
O5	C17	1.385701
O5	C24	1.334132
O6	C25	1.362543
O6	C21	1.360618
C7	C11	1.528926
C7	C10	1.534128
C7	C9	1.523793
C7	C8	1.532174
C8	H32	1.100458
C8	H31	1.097969
C9	C13	1.389421
C9	C12	1.394953
C10	H34	1.091673
C10	H35	1.090420
C10	H33	1.089988
C11	H37	1.091221
C11	H38	1.091325
C11	H36	1.088678
C12	H39	1.082230
C12	C15	1.381634
C13	C16	1.389017
C13	H40	1.080461
C14	H42	1.092668
C14	H41	1.098904
C14	C18	1.507339
C15	C17	1.382887
C15	H43	1.081320
C16	C17	1.380735
C16	H44	1.080728
C18	C19	1.391836
C18	C20	1.387385
C19	H45	1.082862
C19	C21	1.385275
C20	H46	1.083353
C20	C22	1.389199
C21	C23	1.391360
C22	H47	1.082072
C22	C23	1.382228
C23	H48	1.082094
C25	C27	1.390402
C25	C26	1.388468
C26	C28	1.385838
C26	H49	1.081530
C27	C29	1.386525
C27	H50	1.082164
C28	C30	1.386850
C28	H51	1.082036
C29	C30	1.387001
C29	H52	1.082109
C30	H53	1.081443

Total SCF energy

	Value	Units
Total Energy	-3928.08976667	Eh
Nuclear Repulsion	3659.12259855	Eh
Electronic Energy	-7587.21236523	Eh
One Electron Energy	-12714.72673109	Eh
Two Electron Energy	5127.51436586	Eh
Potential Energy	-7846.94965070	Eh
Kinetic Energy	3918.85988402	Eh
Virial Ratio	2.00235525
Dispersion correction	-0.035233952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.59015	55.24341	-1.34674
y	54.22884	-53.72739	0.50145
z	37.49105	-37.20165	0.28941
μ [Debye]			3.72608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.08976667	Eh
Final Single Point Energy	-3928.12500063
Nuclear Repulsion	3659.12259855	Eh
Dispersion correction	-0.035233952	Eh

Report data

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