Broflanilide_CONF18_water

Title:	Broflanilide_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H14BrF11N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Broflanilide_CONF18_water
C	1.009422	-3.423486	-0.994244
C	0.286973	-3.090753	-2.132875
C	-1.000232	-3.583705	-2.304709
C	-1.575678	-4.383868	-1.328472
C	-0.858043	-4.706075	-0.179576
C	0.445334	-4.241275	-0.027686
H	2.012978	-3.043599	-0.856755
H	0.728406	-2.452804	-2.887326
H	-1.560507	-3.341669	-3.198008
H	-2.581024	-4.758202	-1.472267
H	1.011530	-4.491993	0.860203
C	-1.434626	-5.562513	0.899510
O	-0.821638	-6.533686	1.322516
N	-2.661523	-5.238362	1.384822
C	-3.269193	-3.998870	1.098108
C	-2.581968	-2.813259	1.315615
C	-4.554352	-3.918248	0.575475
C	-3.081907	-1.589423	0.916652
C	-5.108258	-2.690837	0.247956
H	-5.112699	-4.829923	0.405354
C	-4.368453	-1.527460	0.396883
H	-6.108750	-2.645853	-0.158786
H	-4.778670	-0.574873	0.088608
F	-1.380687	-2.851186	1.899060
C	-2.235878	-0.359710	0.990972
O	-2.484118	0.583211	1.716784
N	-1.199415	-0.379366	0.122254
H	-1.065626	-1.181902	-0.482771
C	-0.328432	0.715559	-0.032024
C	-0.572741	1.686227	-1.003349
C	0.809654	0.840695	0.755894
C	0.305976	2.739814	-1.189632
C	1.695184	1.892318	0.579483
C	1.444781	2.842491	-0.400845
H	0.106220	3.474176	-1.954435
H	2.571485	1.942598	1.208244
Br	1.193505	-0.456773	2.053189
C	-1.788963	1.555747	-1.883818
F	-1.767113	0.416889	-2.584705
F	-2.924549	1.560719	-1.176683
F	-1.879804	2.552813	-2.763181
C	2.430832	3.959395	-0.688744
F	1.907077	4.813726	-1.624756
C	2.700773	4.853986	0.543388
F	3.347336	4.201322	1.504643
F	1.541882	5.279554	1.033804
F	3.421334	5.920027	0.217217
C	3.708768	3.383174	-1.341879
F	4.545919	4.339459	-1.723580
F	4.356208	2.573909	-0.510520
F	3.367912	2.683548	-2.418981
C	-3.280601	-6.126838	2.361123
H	-4.277963	-5.763890	2.589208
H	-3.367021	-7.137901	1.967685
H	-2.709441	-6.155745	3.289284

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H7	1.081823
C1	C2	1.388929
C1	C6	1.386077
C2	C3	1.389038
C2	H8	1.082145
C3	C4	1.387241
C3	H9	1.081884
C4	H10	1.082369
C4	C5	1.392401
C5	C6	1.392085
C5	C12	1.493439
C6	H11	1.082490
C12	N14	1.358631
C12	O13	1.223873
N14	C15	1.409897
N14	C52	1.458016
C15	C16	1.387538
C15	C17	1.389705
C16	C18	1.380900
C16	F24	1.336010
C17	H20	1.082517
C17	C19	1.385864
C18	C21	1.388956
C18	C25	1.494484
C19	C21	1.386700
C19	H22	1.080947
C21	H23	1.082004
C25	O26	1.215535
C25	N27	1.352521
N27	H28	1.013913
N27	C29	1.407577
C29	C31	1.389861
C29	C30	1.394760
C30	C32	1.384518
C30	C38	1.507132
C31	C33	1.386072
C31	Br37	1.874497
C32	H35	1.078941
C32	C34	1.389102
C33	H36	1.079709
C33	C34	1.388011
C34	C42	1.517451
C38	F39	1.337429
C38	F40	1.337767
C38	F41	1.332543
C42	C44	1.546386
C42	F43	1.371247
C42	C48	1.546524
C44	F45	1.329671
C44	F46	1.328399
C44	F47	1.327418
C48	F51	1.328837
C48	F49	1.327026
C48	F50	1.328626
C52	H55	1.090203
C52	H53	1.085580
C52	H54	1.088352

Solvation input


CPCM Dielectric	-0.05064106Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.5200
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.89608076	Eh
Nuclear Repulsion	6057.69502973	Eh
Electronic Energy	-10951.59111049	Eh
One Electron Energy	-18845.25127225	Eh
Two Electron Energy	7893.66016176	Eh
Potential Energy	-9775.82174912	Eh
Kinetic Energy	4881.92566836	Eh
Virial Ratio	2.00245199
Dispersion correction	-0.038604517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.34365	47.13422	-1.20943
y	-63.33489	63.13481	-0.20008
z	-11.60389	9.81429	-1.78960
μ [Debye]			5.51365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89608076	Eh
Final Single Point Energy	-4893.93468528
CPCM Dielectric	-0.05064106	Eh
Nuclear Repulsion	6057.69502973	Eh
Dispersion correction	-0.038604517	Eh

Report data

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