Broflanilide_CONF28_water

Title:	Broflanilide_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348425
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_CONF28_water
C	1.278840	-4.454607	2.395914
C	0.539062	-4.238942	3.551380
C	-0.793435	-4.624876	3.602901
C	-1.397150	-5.197226	2.493158
C	-0.661156	-5.401022	1.329067
C	0.685161	-5.047591	1.292964
H	2.320152	-4.164154	2.355051
H	1.003103	-3.778210	4.413492
H	-1.368046	-4.476418	4.507422
H	-2.436549	-5.493913	2.547148
H	1.266048	-5.214654	0.394908
C	-1.256465	-6.027928	0.113280
O	-0.695539	-6.958468	-0.449333
N	-2.441709	-5.540928	-0.337161
C	-2.948445	-4.295132	0.093106
C	-2.178865	-3.145358	-0.022701
C	-4.225252	-4.182426	0.623389
C	-2.595204	-1.910546	0.458246
C	-4.693818	-2.954700	1.060635
H	-4.843473	-5.066972	0.706732
C	-3.878260	-1.839551	1.002167
H	-5.689989	-2.874076	1.471911
H	-4.239693	-0.893978	1.380440
F	-0.975696	-3.274845	-0.596277
C	-1.778223	-0.659599	0.484454
O	-2.114372	0.282456	1.181614
N	-0.668261	-0.593620	-0.287709
H	-0.389878	-1.357424	-0.885382
C	0.092505	0.590678	-0.328204
C	1.249698	0.727961	0.436200
C	-0.290617	1.650379	-1.143194
C	2.004956	1.887187	0.372818
C	0.451267	2.819474	-1.205825
C	1.611061	2.932860	-0.453111
H	2.900825	1.972427	0.968360
H	0.111608	3.619065	-1.847576
Br	-1.830435	1.493467	-2.203669
C	1.695487	-0.409555	1.318225
F	1.988927	-1.498718	0.597402
F	2.786008	-0.097832	2.018489
F	0.757901	-0.764509	2.202792
C	2.457062	4.192845	-0.470035
F	3.686112	3.921544	0.074717
C	2.777363	4.706493	-1.896585
F	3.197606	3.693984	-2.645334
F	3.739318	5.620172	-1.861837
F	1.721180	5.252581	-2.492445
C	1.832167	5.270524	0.443265
F	1.698536	4.776160	1.669590
F	2.593256	6.356538	0.520258
F	0.631542	5.634582	0.006611
C	-3.070984	-6.182454	-1.485316
H	-3.131188	-7.258486	-1.338747
H	-4.080970	-5.799884	-1.598427
H	-2.523510	-5.979761	-2.406828

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	1.081833
C1	C2	1.388843
C1	C6	1.385851
C2	H8	1.082056
C2	C3	1.388217
C3	H9	1.081839
C3	C4	1.386934
C4	H10	1.082261
C4	C5	1.392238
C5	C12	1.491825
C5	C6	1.392403
C6	H11	1.082518
C12	N14	1.358260
C12	O13	1.223551
N14	C15	1.412062
N14	C52	1.458013
C15	C16	1.388397
C15	C17	1.387133
C16	F24	1.339168
C16	C18	1.389032
C17	C19	1.384937
C17	H20	1.082389
C18	C25	1.494327
C18	C21	1.395394
C19	H22	1.080743
C19	C21	1.382791
C21	H23	1.080663
C25	O26	1.219219
C25	N27	1.353737
N27	H28	1.009013
N27	C29	1.408178
C29	C31	1.390668
C29	C30	1.393648
C30	C38	1.506864
C30	C32	1.385004
C31	C33	1.386037
C31	Br37	1.876238
C32	H35	1.079128
C32	C34	1.389512
C33	H36	1.080073
C33	C34	1.387284
C34	C42	1.517750
C38	F40	1.332958
C38	F41	1.336981
C38	F39	1.338644
C42	C48	1.544669
C42	F43	1.371467
C42	C44	1.549668
C44	F46	1.327168
C44	F45	1.327556
C44	F47	1.329956
C48	F50	1.328387
C48	F49	1.328957
C48	F51	1.328422
C52	H55	1.090870
C52	H54	1.085922
C52	H53	1.087636

Solvation input


CPCM Dielectric	-0.04836081Eh
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	-4893.89875102	Eh
Nuclear Repulsion	5933.48723241	Eh
Electronic Energy	-10827.38598344	Eh
One Electron Energy	-18598.17348867	Eh
Two Electron Energy	7770.78750523	Eh
Potential Energy	-9775.81477124	Eh
Kinetic Energy	4881.91602022	Eh
Virial Ratio	2.00245451
Dispersion correction	-0.035487703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.06881	21.29330	-1.77551
y	-85.20171	85.35234	0.15063
z	30.91756	-31.49691	-0.57935
μ [Debye]			4.76258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89875102	Eh
Final Single Point Energy	-4893.93423872
CPCM Dielectric	-0.04836081	Eh
Nuclear Repulsion	5933.48723241	Eh
Dispersion correction	-0.035487703	Eh

Report data

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