Broflanilide_CONF60_water

Title:	Broflanilide_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348414
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_CONF60_water
C	-0.102965	-8.316374	0.153944
C	0.940716	-7.530725	-0.315862
C	1.103554	-6.236655	0.161317
C	0.212797	-5.719320	1.089005
C	-0.838567	-6.503682	1.555554
C	-0.982396	-7.810519	1.099469
H	-0.231308	-9.325831	-0.213403
H	1.629623	-7.927853	-1.049599
H	1.924704	-5.626888	-0.191078
H	0.354693	-4.711629	1.458138
H	-1.792911	-8.427070	1.467068
C	-1.781594	-6.003075	2.596281
O	-1.997660	-6.653614	3.610294
N	-2.368429	-4.797831	2.392195
C	-2.400551	-4.188519	1.119072
C	-1.879606	-2.912502	0.951676
C	-2.963712	-4.820029	0.019712
C	-1.915243	-2.252112	-0.264477
C	-2.994007	-4.189295	-1.214633
H	-3.379348	-5.812498	0.136574
C	-2.493024	-2.907597	-1.350592
H	-3.427952	-4.693229	-2.066621
H	-2.535293	-2.408990	-2.309549
F	-1.340376	-2.314298	2.017576
C	-1.441913	-0.852276	-0.457931
O	-2.089741	-0.059871	-1.118187
N	-0.255353	-0.520985	0.101751
H	0.311632	-1.210557	0.576493
C	0.251780	0.785544	-0.041809
C	0.058558	1.740326	0.955890
C	0.940492	1.159818	-1.189785
C	0.534962	3.031176	0.802457
C	1.410704	2.452048	-1.359198
C	1.208428	3.390302	-0.358973
H	0.372743	3.756552	1.585168
H	1.925955	2.701236	-2.275275
Br	1.258997	-0.098316	-2.543881
C	-0.670019	1.352959	2.216226
F	-1.914112	0.931869	1.967943
F	-0.038331	0.369601	2.863769
F	-0.774129	2.375085	3.066753
C	1.655142	4.830649	-0.514167
F	1.734733	5.416592	0.721861
C	3.076135	4.983218	-1.116539
F	3.541147	6.209071	-0.915526
F	3.093798	4.750881	-2.427223
F	3.908457	4.126782	-0.536043
C	0.581124	5.629562	-1.290216
F	-0.563542	5.595237	-0.615990
F	0.920000	6.904249	-1.449845
F	0.371317	5.099720	-2.489740
C	-3.213089	-4.247563	3.447298
H	-2.641558	-4.082421	4.359107
H	-3.623581	-3.296691	3.122016
H	-4.048549	-4.911875	3.668648

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	1.081859
C1	C2	1.388248
C1	C6	1.386833
C2	H8	1.081977
C2	C3	1.388824
C3	C4	1.386250
C3	H9	1.081797
C4	H10	1.082513
C4	C5	1.392213
C5	C12	1.490980
C5	C6	1.391590
C6	H11	1.082681
C12	O13	1.223972
C12	N14	1.355964
N14	C52	1.459276
N14	C15	1.411784
C15	C17	1.387281
C15	C16	1.388389
C16	F24	1.335949
C16	C18	1.384346
C17	H20	1.082315
C17	C19	1.386489
C18	C25	1.490304
C18	C21	1.393965
C19	H22	1.080806
C19	C21	1.382830
C21	H23	1.081663
C25	N27	1.353116
C25	O26	1.218000
N27	C29	1.408833
N27	H28	1.011119
C29	C31	1.390055
C29	C30	1.394398
C30	C32	1.384484
C30	C38	1.506428
C31	C33	1.385517
C31	Br37	1.875613
C32	C34	1.389765
C32	H35	1.079408
C33	H36	1.080174
C33	C34	1.386249
C34	C42	1.515994
C38	F41	1.333783
C38	F39	1.336686
C38	F40	1.336164
C42	F43	1.370193
C42	C48	1.547265
C42	C44	1.550919
C44	F45	1.326408
C44	F46	1.331234
C44	F47	1.327862
C48	F50	1.328588
C48	F51	1.328010
C48	F49	1.328917
C52	H53	1.088722
C52	H55	1.090092
C52	H54	1.085573

Solvation input


CPCM Dielectric	-0.05128756Eh
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	-4893.89908652	Eh
Nuclear Repulsion	5794.65451199	Eh
Electronic Energy	-10688.55359850	Eh
One Electron Energy	-18319.26919366	Eh
Two Electron Energy	7630.71559516	Eh
Potential Energy	-9775.82444971	Eh
Kinetic Energy	4881.92536319	Eh
Virial Ratio	2.00245266
Dispersion correction	-0.034109648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15266	35.22332	1.07066
y	-88.66445	88.11001	-0.55444
z	29.40580	-30.96947	-1.56367
μ [Debye]			5.01888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89908652	Eh
Final Single Point Energy	-4893.93319616
CPCM Dielectric	-0.05128756	Eh
Nuclear Repulsion	5794.65451199	Eh
Dispersion correction	-0.034109648	Eh

Report data

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