Broflanilide_CONF46_gas

Title:	Broflanilide_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348471
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_CONF46_gas
C	-0.658887	-8.518245	-0.430295
C	0.158318	-7.752275	-1.248648
C	0.493899	-6.459580	-0.874089
C	-0.008143	-5.923028	0.300250
C	-0.840291	-6.682202	1.117303
C	-1.143518	-7.990795	0.755422
H	-0.911586	-9.532033	-0.711110
H	0.542211	-8.166001	-2.171795
H	1.148370	-5.866195	-1.498313
H	0.275498	-4.919518	0.588050
H	-1.759599	-8.594883	1.408362
C	-1.358782	-6.183521	2.426915
O	-1.376812	-6.894947	3.406070
N	-1.792923	-4.879808	2.489611
C	-2.229805	-4.176495	1.349574
C	-1.693705	-2.927028	1.058106
C	-3.196175	-4.685780	0.494212
C	-2.076889	-2.172695	-0.041716
C	-3.589898	-3.969888	-0.624529
H	-3.629537	-5.653841	0.708754
C	-3.041379	-2.729331	-0.883128
H	-4.335747	-4.379135	-1.291237
H	-3.352458	-2.161639	-1.748410
F	-0.750906	-2.471430	1.903558
C	-1.555196	-0.821690	-0.437298
O	-1.981822	-0.256817	-1.414958
N	-0.575123	-0.266100	0.335971
H	-0.294749	-0.705757	1.195612
C	-0.069135	1.010692	0.042037
C	-0.422196	2.115834	0.817000
C	0.813554	1.207403	-1.016017
C	0.107216	3.368461	0.554993
C	1.332926	2.461652	-1.295402
C	0.984560	3.548804	-0.505690
H	-0.175573	4.205579	1.173335
H	2.012529	2.562011	-2.127510
Br	1.359549	-0.241254	-2.066926
C	-1.396123	1.931990	1.951500
F	-0.912074	1.087553	2.874798
F	-1.660244	3.078334	2.576512
F	-2.558244	1.436769	1.528152
C	1.553504	4.932911	-0.759457
F	0.974321	5.832399	0.097433
C	3.062487	4.983627	-0.424870
F	3.236396	4.605597	0.836664
F	3.558370	6.206167	-0.559615
F	3.763864	4.165998	-1.206050
C	1.206547	5.449840	-2.176696
F	-0.094165	5.302020	-2.391991
F	1.503931	6.734077	-2.311864
F	1.863690	4.774173	-3.118576
C	-2.208870	-4.387622	3.796438
H	-3.108772	-4.895477	4.146846
H	-1.421219	-4.544872	4.529339
H	-2.416611	-3.323483	3.733154

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	1.387168
C1	C6	1.385278
C1	H7	1.081887
C2	C3	1.387072
C2	H8	1.082009
C3	C4	1.385282
C3	H9	1.081709
C4	H10	1.081810
C4	C5	1.391543
C5	C6	1.391158
C5	C12	1.494188
C6	H11	1.082039
C12	O13	1.210453
C12	N14	1.375528
N14	C15	1.408971
N14	C52	1.457071
C15	C16	1.390512
C15	C17	1.387403
C16	F24	1.345819
C16	C18	1.387608
C17	H20	1.082115
C17	C19	1.385316
C18	C25	1.501287
C18	C21	1.395729
C19	C21	1.380843
C19	H22	1.080867
C21	H23	1.080628
C25	O26	1.207025
C25	N27	1.366444
N27	C29	1.404500
N27	H28	1.005431
C29	C30	1.395191
C29	C31	1.391874
C30	C32	1.384918
C30	C38	1.506460
C31	C33	1.385981
C31	Br37	1.871130
C32	C34	1.388274
C32	H35	1.078463
C33	H36	1.079044
C33	C34	1.388129
C34	C42	1.517843
C38	F39	1.341587
C38	F41	1.332288
C38	F40	1.332105
C42	C48	1.547954
C42	C44	1.546464
C42	F43	1.370690
C44	F46	1.326145
C44	F45	1.328390
C44	F47	1.330672
C48	F50	1.325131
C48	F49	1.326670
C48	F51	1.332479
C52	H54	1.087320
C52	H53	1.091112
C52	H55	1.086072

Total SCF energy

	Value	Units
Total Energy	-4893.88887017	Eh
Nuclear Repulsion	5766.98568172	Eh
Electronic Energy	-10660.87455189	Eh
One Electron Energy	-18264.39022928	Eh
Two Electron Energy	7603.51567738	Eh
Potential Energy	-9775.85895773	Eh
Kinetic Energy	4881.97008756	Eh
Virial Ratio	2.00244139
Dispersion correction	-0.032984013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.45507	37.35475	-0.10032
y	-88.36521	87.90767	-0.45753
z	26.14599	-26.70934	-0.56335
μ [Debye]			1.86223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88887017	Eh
Final Single Point Energy	-4893.92185418
Nuclear Repulsion	5766.98568172	Eh
Dispersion correction	-0.032984013	Eh

Report data

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