Broflanilide_CONF63_water

Title:	Broflanilide_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348412
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_CONF63_water
C	-1.122417	-7.960410	2.827135
C	-0.541412	-6.974378	3.612959
C	0.028991	-5.858452	3.014729
C	-0.001796	-5.713763	1.635912
C	-0.590830	-6.698324	0.847677
C	-1.134037	-7.830863	1.446607
H	-1.564214	-8.833871	3.288052
H	-0.528551	-7.078167	4.689964
H	0.496452	-5.095742	3.623152
H	0.449444	-4.841299	1.180870
H	-1.583724	-8.604267	0.836806
C	-0.595047	-6.618230	-0.641424
O	-0.177445	-7.552450	-1.313731
N	-1.060415	-5.485755	-1.223626
C	-1.789262	-4.511348	-0.506751
C	-1.352863	-3.192661	-0.498414
C	-2.953294	-4.824186	0.180098
C	-2.039470	-2.184233	0.160678
C	-3.647365	-3.841168	0.868624
H	-3.312846	-5.844903	0.173809
C	-3.204132	-2.531811	0.845010
H	-4.548552	-4.097097	1.407741
H	-3.762261	-1.765647	1.365765
F	-0.235583	-2.908703	-1.175889
C	-1.663354	-0.740434	0.117003
O	-2.521811	0.124090	0.086368
N	-0.345636	-0.436874	0.147844
H	0.354611	-1.158282	0.250813
C	0.091070	0.900251	0.061200
C	0.444983	1.457041	-1.167676
C	0.193058	1.695478	1.196122
C	0.905797	2.758678	-1.253279
C	0.640799	3.006169	1.121712
C	0.997306	3.539615	-0.107169
H	1.182865	3.149632	-2.219429
H	0.707368	3.598350	2.022908
Br	-0.272871	0.986613	2.869278
C	0.341201	0.622764	-2.416243
F	1.163542	-0.428185	-2.373541
F	-0.897684	0.153806	-2.601127
F	0.654714	1.319871	-3.508881
C	1.498084	4.970760	-0.157765
F	1.268450	5.581641	1.047233
C	3.032723	5.015433	-0.339814
F	3.405952	4.477140	-1.495342
F	3.604498	4.330921	0.645489
F	3.499375	6.257402	-0.292373
C	0.718293	5.830616	-1.181072
F	-0.584788	5.644412	-1.005126
F	0.973291	7.121541	-1.015448
F	1.019531	5.511669	-2.436098
C	-0.999580	-5.384177	-2.678714
H	-1.460412	-4.454303	-2.996204
H	0.030104	-5.398979	-3.031902
H	-1.545718	-6.201510	-3.149000

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	C6	1.386642
C1	H7	1.081926
C1	C2	1.388289
C2	H8	1.082071
C2	C3	1.388715
C3	C4	1.386730
C3	H9	1.081862
C4	H10	1.082531
C4	C5	1.391990
C5	C6	1.391559
C5	C12	1.491259
C6	H11	1.082695
C12	N14	1.355738
C12	O13	1.224400
N14	C15	1.412302
N14	C52	1.459897
C15	C16	1.389046
C15	C17	1.387299
C16	F24	1.337131
C16	C18	1.386636
C17	H20	1.082211
C17	C19	1.386408
C18	C21	1.394833
C18	C25	1.492624
C19	C21	1.382544
C19	H22	1.080872
C21	H23	1.081527
C25	N27	1.352583
C25	O26	1.218724
N27	C29	1.409299
N27	H28	1.010632
C29	C31	1.389545
C29	C30	1.394778
C30	C32	1.383451
C30	C38	1.505227
C31	C33	1.387054
C31	Br37	1.875908
C32	H35	1.078451
C32	C34	1.389894
C33	C34	1.386294
C33	H36	1.080400
C34	C42	1.517074
C38	F41	1.333457
C38	F39	1.335126
C38	F40	1.337513
C42	F43	1.370375
C42	C44	1.546045
C42	C48	1.547444
C44	F47	1.327592
C44	F45	1.328271
C44	F46	1.329024
C48	F50	1.326251
C48	F51	1.329497
C48	F49	1.328024
C52	H55	1.089710
C52	H53	1.085280
C52	H54	1.088674

Solvation input


CPCM Dielectric	-0.05095387Eh
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	-4893.89976876	Eh
Nuclear Repulsion	5778.61457841	Eh
Electronic Energy	-10672.51434717	Eh
One Electron Energy	-18287.15900658	Eh
Two Electron Energy	7614.64465941	Eh
Potential Energy	-9775.81888928	Eh
Kinetic Energy	4881.91912053	Eh
Virial Ratio	2.00245409
Dispersion correction	-0.033847046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.41848	24.37856	-0.03992
y	-96.93123	96.96872	0.03749
z	-6.36314	7.92856	1.56542
μ [Debye]			3.98142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89976876	Eh
Final Single Point Energy	-4893.9336158
CPCM Dielectric	-0.05095387	Eh
Nuclear Repulsion	5778.61457841	Eh
Dispersion correction	-0.033847046	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License