Broflanilide_CONF55_gas

Title:	Broflanilide_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348466
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_CONF55_gas
C	0.251900	-8.598440	0.946663
C	1.396502	-7.843480	0.736124
C	1.377017	-6.477352	0.976380
C	0.209874	-5.862420	1.399625
C	-0.944476	-6.613266	1.597814
C	-0.909629	-7.988643	1.391167
H	0.266249	-9.666347	0.773776
H	2.305838	-8.320639	0.395192
H	2.272881	-5.887963	0.834536
H	0.213153	-4.799105	1.599264
H	-1.796195	-8.579216	1.580959
C	-2.214566	-6.020082	2.113806
O	-2.858194	-6.572048	2.977785
N	-2.620701	-4.814609	1.592014
C	-2.171107	-4.334531	0.346594
C	-1.612789	-3.064053	0.255563
C	-2.267573	-5.087743	-0.814374
C	-1.144661	-2.521681	-0.932779
C	-1.795578	-4.586102	-2.016528
H	-2.704516	-6.076307	-0.764795
C	-1.244446	-3.321114	-2.072863
H	-1.864943	-5.183987	-2.914301
H	-0.879262	-2.922332	-3.008497
F	-1.524430	-2.370060	1.404666
C	-0.515397	-1.171837	-1.125486
O	-0.077418	-0.844152	-2.201471
N	-0.471568	-0.326728	-0.051895
H	-0.751265	-0.647552	0.859180
C	0.130922	0.937177	-0.161399
C	1.362902	1.198610	0.439561
C	-0.490665	1.972023	-0.856345
C	1.943773	2.452106	0.356127
C	0.093522	3.225062	-0.955820
C	1.317712	3.468608	-0.350490
H	2.893386	2.631042	0.834604
H	-0.428215	3.994758	-1.504540
Br	-2.167618	1.702801	-1.640760
C	2.064251	0.105995	1.201639
F	2.309700	-0.961486	0.442449
F	3.232383	0.516580	1.694351
F	1.323120	-0.304378	2.241084
C	1.986629	4.827822	-0.404933
F	3.278581	4.714560	0.038293
C	2.105583	5.382458	-1.847058
F	2.525300	4.424772	-2.663266
F	2.973892	6.380006	-1.907085
F	0.932180	5.829235	-2.297572
C	1.301052	5.804325	0.578566
F	1.429157	5.331296	1.813315
F	1.844604	7.014585	0.540908
F	0.003419	5.923468	0.313190
C	-3.818221	-4.220135	2.171085
H	-3.697108	-4.082316	3.243150
H	-3.999092	-3.252238	1.712928
H	-4.693881	-4.848889	2.004788

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	1.387229
C1	H7	1.081906
C1	C6	1.385130
C2	H8	1.082038
C2	C3	1.387230
C3	C4	1.385460
C3	H9	1.081698
C4	H10	1.081899
C4	C5	1.391249
C5	C12	1.493735
C5	C6	1.391251
C6	H11	1.082034
C12	N14	1.374910
C12	O13	1.210530
N14	C52	1.456975
N14	C15	1.408432
C15	C17	1.387257
C15	C16	1.390726
C16	C18	1.387612
C16	F24	1.345315
C17	H20	1.081959
C17	C19	1.385495
C18	C25	1.501728
C18	C21	1.396009
C19	H22	1.080867
C19	C21	1.380983
C21	H23	1.080647
C25	O26	1.207041
C25	N27	1.367014
N27	H28	1.005592
N27	C29	1.404436
C29	C30	1.395448
C29	C31	1.392920
C30	C32	1.384061
C30	C38	1.505477
C31	Br37	1.870818
C31	C33	1.386101
C32	C34	1.387277
C32	H35	1.078296
C33	C34	1.387220
C33	H36	1.079692
C34	C42	1.515875
C38	F40	1.332621
C38	F41	1.340943
C38	F39	1.332715
C42	C44	1.549676
C42	F43	1.370554
C42	C48	1.546235
C44	F46	1.323883
C44	F45	1.326469
C44	F47	1.333959
C48	F51	1.329839
C48	F50	1.327251
C48	F49	1.328447
C52	H53	1.087652
C52	H55	1.090764
C52	H54	1.086023

Total SCF energy

	Value	Units
Total Energy	-4893.88857056	Eh
Nuclear Repulsion	5763.14718943	Eh
Electronic Energy	-10657.03575998	Eh
One Electron Energy	-18256.78140973	Eh
Two Electron Energy	7599.74564974	Eh
Potential Energy	-9775.86372197	Eh
Kinetic Energy	4881.97515141	Eh
Virial Ratio	2.00244029
Dispersion correction	-0.032977678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.71091	8.34202	-0.36889
y	-103.84211	103.56458	-0.27753
z	18.81349	-19.40609	-0.59260
μ [Debye]			1.90935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88857056	Eh
Final Single Point Energy	-4893.92154824
Nuclear Repulsion	5763.14718943	Eh
Dispersion correction	-0.032977678	Eh

Report data

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