Halfenprox_CONF366_water

Title:	Halfenprox_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418758
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_CONF366_water
Br	3.798329	-2.190241	1.465179
F	1.890751	-0.311795	1.320677
F	2.672382	-0.897919	-0.586044
O	-3.901761	1.360392	-1.286176
O	1.312255	-2.293907	0.490159
O	0.759439	2.536918	0.850613
C	-3.937581	-1.063400	-1.397570
C	-4.544713	0.203930	-0.792606
C	-2.499388	-1.271020	-0.928801
C	-4.056432	-1.012728	-2.920731
C	-4.777733	-2.242586	-0.886110
C	-2.190746	-1.224167	0.433492
C	-1.471855	-1.613924	-1.805075
C	-3.978172	2.473623	-0.411035
C	-0.921395	-1.514764	0.906185
C	-0.195174	-1.923902	-1.349875
C	0.063415	-1.879473	0.004914
C	-2.909810	2.368923	0.642101
C	-1.588538	2.579102	0.258509
C	-3.192123	1.958401	1.938884
C	-0.558529	2.324794	1.149526
C	-2.154480	1.730501	2.834503
C	-0.836095	1.892052	2.441558
C	2.277519	-1.370135	0.601023
C	1.274795	2.323656	-0.399796
C	0.725781	1.449483	-1.329126
C	2.454025	3.002091	-0.685453
C	1.362097	1.269707	-2.549272
C	3.084269	2.803011	-1.903678
C	2.538885	1.941432	-2.846813
H	-5.613158	0.235733	-1.046222
H	-4.488383	0.155299	0.300219
H	-3.782183	-1.966253	-3.373572
H	-5.090855	-0.809894	-3.202859
H	-3.431574	-0.240596	-3.369855
H	-4.782224	-2.296110	0.203771
H	-4.389251	-3.188276	-1.265117
H	-5.813154	-2.149829	-1.219761
H	-2.954236	-0.979442	1.160555
H	-1.650098	-1.665313	-2.869976
H	-3.826134	3.364082	-1.023543
H	-4.970886	2.554041	0.045194
H	-0.717795	-1.492675	1.968834
H	0.574406	-2.217254	-2.051779
H	-1.380021	2.935270	-0.742885
H	-4.219230	1.806618	2.246658
H	-2.372275	1.404877	3.843085
H	-0.025035	1.697967	3.131794
H	-0.178902	0.895824	-1.118096
H	2.878715	3.673862	0.049995
H	0.929391	0.585697	-3.268252
H	4.004995	3.330647	-2.115661
H	3.028709	1.792768	-3.799719

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	1.931891
F2	C24	1.337002
F3	C24	1.337173
O4	C14	1.418095
O4	C8	1.412233
O5	C17	1.402433
O5	C24	1.340664
O6	C25	1.369159
O6	C21	1.367986
C7	C10	1.528631
C7	C11	1.535554
C7	C9	1.526843
C7	C8	1.529940
C8	H32	1.095356
C8	H31	1.098593
C9	C13	1.393292
C9	C12	1.397604
C10	H33	1.090636
C10	H34	1.091224
C10	H35	1.090114
C11	H37	1.090364
C11	H38	1.091798
C11	H36	1.091204
C12	H39	1.082325
C12	C15	1.385329
C13	C16	1.390398
C13	H40	1.080937
C14	H41	1.091421
C14	H42	1.095488
C14	C18	1.503813
C15	C17	1.383890
C15	H43	1.082203
C16	C17	1.379962
C16	H44	1.082117
C18	C19	1.391789
C18	C20	1.389199
C19	C21	1.385461
C19	H45	1.083109
C20	H46	1.082918
C20	C22	1.389523
C21	C23	1.390559
C22	H47	1.081990
C22	C23	1.385151
C23	H48	1.082549
C25	C26	1.388974
C25	C27	1.390129
C26	H49	1.081445
C26	C28	1.387795
C27	C29	1.385970
C27	H50	1.082830
C28	H51	1.082606
C28	C30	1.387291
C29	H52	1.082161
C29	C30	1.388980
C30	H53	1.081692

Solvation input


CPCM Dielectric	-0.02926587Eh
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	-3928.09682157	Eh
Nuclear Repulsion	3686.99218273	Eh
Electronic Energy	-7615.08900429	Eh
One Electron Energy	-12772.24371126	Eh
Two Electron Energy	5157.15470697	Eh
Potential Energy	-7846.90055756	Eh
Kinetic Energy	3918.80373599	Eh
Virial Ratio	2.00237141
Dispersion correction	-0.036209945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.79807	82.67640	-2.12168
y	28.58594	-28.93346	-0.34752
z	-30.85441	30.74805	-0.10637
μ [Debye]			5.47142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09682157	Eh
Final Single Point Energy	-3928.13303151
CPCM Dielectric	-0.02926587	Eh
Nuclear Repulsion	3686.99218273	Eh
Dispersion correction	-0.036209945	Eh

Report data

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