Broflanilide_CONF28_gas

Title:	Broflanilide_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348476
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_gas
C	1.620053	-4.616866	1.776143
C	1.066042	-4.270705	3.000686
C	-0.280757	-4.498365	3.236886
C	-1.080311	-5.041693	2.242733
C	-0.533911	-5.371085	1.006306
C	0.827367	-5.176642	0.789054
H	2.673751	-4.454857	1.592577
H	1.685588	-3.833341	3.772250
H	-0.713653	-4.248273	4.196137
H	-2.127609	-5.219295	2.446350
H	1.259452	-5.463879	-0.160209
C	-1.323441	-5.994485	-0.098919
O	-0.866232	-6.895960	-0.764172
N	-2.597395	-5.525870	-0.325021
C	-3.049491	-4.279631	0.147484
C	-2.332130	-3.113308	-0.095379
C	-4.239710	-4.176981	0.855226
C	-2.720677	-1.877818	0.401636
C	-4.683561	-2.949834	1.317597
H	-4.806569	-5.077874	1.054557
C	-3.925532	-1.814897	1.099792
H	-5.612765	-2.882259	1.865931
H	-4.254865	-0.854970	1.471291
F	-1.221029	-3.216716	-0.835572
C	-1.978019	-0.586212	0.245240
O	-2.534568	0.469612	0.424003
N	-0.647052	-0.650119	-0.066928
H	-0.166027	-1.534264	-0.083418
C	0.109487	0.530032	-0.142181
C	1.042298	0.854982	0.844263
C	-0.052749	1.414548	-1.206517
C	1.777077	2.026217	0.768929
C	0.665809	2.597564	-1.275900
C	1.587440	2.907767	-0.285675
H	2.492611	2.255113	1.542195
H	0.496947	3.253531	-2.116294
Br	-1.224483	0.998199	-2.604805
C	1.270880	-0.090942	1.994530
F	1.755248	-1.261991	1.554575
F	2.154488	0.391656	2.869798
F	0.152836	-0.352812	2.669202
C	2.391060	4.194262	-0.309057
F	3.354659	4.147115	0.665142
C	3.177027	4.376222	-1.628868
F	3.811221	3.248336	-1.928013
F	4.080354	5.339187	-1.521273
F	2.368520	4.680654	-2.643606
C	1.496993	5.403219	0.054827
F	0.999556	5.220422	1.271841
F	2.175110	6.544695	0.053521
F	0.482728	5.524754	-0.796078
C	-3.375444	-6.194343	-1.358667
H	-3.368131	-7.270728	-1.204065
H	-4.402335	-5.840504	-1.315266
H	-2.979894	-5.990610	-2.355037

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	1.081768
C1	C2	1.387898
C1	C6	1.384213
C2	H8	1.081867
C2	C3	1.386177
C3	H9	1.081715
C3	C4	1.386662
C4	C5	1.391332
C4	H10	1.081589
C5	C12	1.494492
C5	C6	1.392151
C6	H11	1.081805
C12	N14	1.376111
C12	O13	1.210066
N14	C52	1.456242
N14	C15	1.407396
C15	C16	1.390647
C15	C17	1.388545
C16	C18	1.387238
C16	F24	1.339076
C17	C19	1.384442
C17	H20	1.082899
C18	C21	1.393936
C18	C25	1.498081
C19	H22	1.081044
C19	C21	1.382074
C21	H23	1.080709
C25	N27	1.368578
C25	O26	1.206842
N27	H28	1.006662
N27	C29	1.403841
C29	C31	1.393377
C29	C30	1.395994
C30	C32	1.384690
C30	C38	1.506697
C31	C33	1.385881
C31	Br37	1.871234
C32	H35	1.078111
C32	C34	1.387545
C33	H36	1.079384
C33	C34	1.387867
C34	C42	1.517044
C38	F41	1.331834
C38	F40	1.334076
C38	F39	1.341465
C42	F43	1.371061
C42	C48	1.547044
C42	C44	1.546853
C44	F46	1.324718
C44	F45	1.328088
C44	F47	1.332687
C48	F51	1.329490
C48	F50	1.327709
C48	F49	1.327396
C52	H55	1.091201
C52	H54	1.087010
C52	H53	1.087456

Total SCF energy

	Value	Units
Total Energy	-4893.88686848	Eh
Nuclear Repulsion	5941.28962770	Eh
Electronic Energy	-10835.17649618	Eh
One Electron Energy	-18613.49585894	Eh
Two Electron Energy	7778.31936276	Eh
Potential Energy	-9775.86224564	Eh
Kinetic Energy	4881.97537715	Eh
Virial Ratio	2.00243989
Dispersion correction	-0.035174485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.80187	24.94605	-0.85583
y	-81.79496	81.52954	-0.26542
z	32.75742	-32.33415	0.42326
μ [Debye]			2.51887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88686848	Eh
Final Single Point Energy	-4893.92204297
Nuclear Repulsion	5941.2896277	Eh
Dispersion correction	-0.035174485	Eh

Report data

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