Broflanilide_CONF29_water

Title:	Broflanilide_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348424
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_CONF29_water
C	1.315244	-3.274242	0.600231
C	1.071834	-3.292005	-0.767700
C	-0.041258	-3.958194	-1.263799
C	-0.924676	-4.581918	-0.394942
C	-0.690075	-4.553603	0.977409
C	0.445517	-3.915907	1.469487
H	2.183583	-2.760435	0.990655
H	1.750760	-2.791226	-1.445405
H	-0.228087	-3.987129	-2.328903
H	-1.792557	-5.091621	-0.793559
H	0.638630	-3.895244	2.534403
C	-1.607336	-5.220795	1.951863
O	-1.171922	-6.032702	2.756749
N	-2.929554	-4.907478	1.912267
C	-3.423062	-3.874762	1.092257
C	-2.878568	-2.601540	1.174232
C	-4.438132	-4.093197	0.169321
C	-3.190081	-1.606203	0.264337
C	-4.852547	-3.074402	-0.673524
H	-4.887831	-5.075531	0.100334
C	-4.215344	-1.844315	-0.645939
H	-5.646196	-3.254956	-1.384644
H	-4.491838	-1.073316	-1.352671
F	-1.998128	-2.346468	2.146797
C	-2.423004	-0.332116	0.162642
O	-2.959963	0.743515	-0.023362
N	-1.076366	-0.485502	0.203857
H	-0.674972	-1.415159	0.223844
C	-0.195068	0.574792	-0.078859
C	0.365659	1.340478	0.941852
C	0.169767	0.854844	-1.390500
C	1.266527	2.352211	0.656224
C	1.071494	1.863664	-1.689261
C	1.616542	2.619382	-0.662938
H	1.685886	2.920508	1.471824
H	1.339489	2.051006	-2.718817
Br	-0.553000	-0.165364	-2.789882
C	0.018260	1.026641	2.373303
F	-1.298101	1.061798	2.593940
F	0.447291	-0.190680	2.720353
F	0.570887	1.894556	3.221963
C	2.610526	3.707025	-1.026124
F	2.597775	3.905621	-2.382766
C	2.226056	5.081928	-0.427691
F	2.453762	5.133142	0.881592
F	0.934721	5.307853	-0.637186
F	2.907064	6.064335	-1.002222
C	4.054745	3.261876	-0.700297
F	4.947291	4.181927	-1.045616
F	4.206360	3.001098	0.593082
F	4.328241	2.153835	-1.381603
C	-3.851088	-5.650997	2.763229
H	-3.933314	-6.690469	2.447775
H	-3.526727	-5.622579	3.802251
H	-4.833851	-5.193247	2.706860

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	C2	1.389532
C1	H7	1.081869
C1	C6	1.386999
C2	H8	1.082129
C2	C3	1.388847
C3	C4	1.387217
C3	H9	1.081753
C4	C5	1.392547
C4	H10	1.082548
C5	C12	1.495351
C5	C6	1.392252
C6	H11	1.082481
C12	N14	1.359410
C12	O13	1.223364
N14	C15	1.408002
N14	C52	1.458143
C15	C16	1.387187
C15	C17	1.389205
C16	F24	1.336458
C16	C18	1.384068
C17	H20	1.082575
C17	C19	1.385666
C18	C25	1.490653
C18	C21	1.391569
C19	C21	1.385606
C19	H22	1.080819
C21	H23	1.081831
C25	N27	1.355972
C25	O26	1.216513
N27	C29	1.407422
N27	H28	1.012807
C29	C30	1.393751
C29	C31	1.389941
C30	C38	1.506065
C30	C32	1.384467
C31	C33	1.385672
C31	Br37	1.876562
C32	C34	1.390712
C32	H35	1.078901
C33	H36	1.080233
C33	C34	1.386191
C34	C42	1.517523
C38	F41	1.333753
C38	F40	1.336556
C38	F39	1.335186
C42	C48	1.545991
C42	F43	1.371160
C42	C44	1.547998
C44	F45	1.329923
C44	F46	1.327583
C44	F47	1.326266
C48	F49	1.327546
C48	F51	1.329185
C48	F50	1.328089
C52	H54	1.088845
C52	H55	1.085604
C52	H53	1.089392

Solvation input


CPCM Dielectric	-0.04951400Eh
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	-4893.89651032	Eh
Nuclear Repulsion	6077.54853812	Eh
Electronic Energy	-10971.44504844	Eh
One Electron Energy	-18885.07733106	Eh
Two Electron Energy	7913.63228262	Eh
Potential Energy	-9775.82496797	Eh
Kinetic Energy	4881.92845764	Eh
Virial Ratio	2.00245150
Dispersion correction	-0.039366119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.65122	34.01923	-0.63199
y	-65.74791	64.77511	-0.97280
z	24.86475	-26.81227	-1.94752
μ [Debye]			5.76187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89651032	Eh
Final Single Point Energy	-4893.93587644
CPCM Dielectric	-0.049514	Eh
Nuclear Repulsion	6077.54853812	Eh
Dispersion correction	-0.039366119	Eh

Report data

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