Broflanilide_CONF64_gas

Title:	Broflanilide_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348459
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_CONF64_gas
C	-0.486822	-5.788775	3.474714
C	-1.199034	-6.810619	4.085730
C	-1.746924	-7.827235	3.317144
C	-1.587624	-7.819265	1.940954
C	-0.906868	-6.776952	1.320888
C	-0.345749	-5.767520	2.096901
H	-0.040583	-5.004944	4.071903
H	-1.319136	-6.819052	5.161022
H	-2.292397	-8.632335	3.791239
H	-1.993963	-8.622755	1.340666
H	0.223557	-4.972751	1.633130
C	-0.743341	-6.828374	-0.163012
O	-0.475000	-7.860201	-0.735215
N	-0.887473	-5.647859	-0.855188
C	-1.639146	-4.572795	-0.342449
C	-1.082107	-3.300665	-0.280180
C	-2.937467	-4.736669	0.120198
C	-1.759210	-2.204549	0.229926
C	-3.635041	-3.666558	0.655780
H	-3.392478	-5.717229	0.073738
C	-3.049970	-2.417146	0.714320
H	-4.640019	-3.809926	1.026892
H	-3.584561	-1.578835	1.137912
F	0.183019	-3.168578	-0.714284
C	-1.222337	-0.813268	0.360710
O	-1.708333	-0.034572	1.144126
N	-0.209525	-0.440461	-0.479389
H	0.255615	-1.115921	-1.061591
C	0.297013	0.866617	-0.406600
C	1.529454	1.134452	0.187591
C	-0.437998	1.935996	-0.911403
C	2.006173	2.432080	0.274915
C	0.023569	3.236898	-0.809746
C	1.250949	3.488695	-0.214421
H	2.962271	2.618142	0.737897
H	-0.586082	4.033080	-1.208244
Br	-2.065897	1.630507	-1.782227
C	2.346803	-0.005150	0.739672
F	1.662885	-0.724899	1.627398
F	2.735631	-0.840533	-0.232917
F	3.452849	0.425269	1.344946
C	1.789959	4.898872	-0.082285
F	3.072138	4.852791	0.397464
C	1.899057	5.603232	-1.457526
F	2.480674	4.784296	-2.326580
F	2.624190	6.708714	-1.383841
F	0.699350	5.929490	-1.937954
C	0.993338	5.701276	0.973382
F	1.041096	5.056540	2.132794
F	1.502715	6.913665	1.151841
F	-0.283435	5.835229	0.625717
C	-0.631863	-5.686945	-2.288498
H	-1.371471	-6.295506	-2.811370
H	-0.669559	-4.678448	-2.690048
H	0.353411	-6.102407	-2.486586

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	1.387354
C1	H7	1.081737
C1	C6	1.385179
C2	H8	1.082011
C2	C3	1.387233
C3	C4	1.385402
C3	H9	1.081893
C4	H10	1.082152
C4	C5	1.390801
C5	C12	1.493769
C5	C6	1.391403
C6	H11	1.082059
C12	N14	1.376044
C12	O13	1.209996
N14	C15	1.408430
N14	C52	1.456448
C15	C16	1.390138
C15	C17	1.387997
C16	C18	1.385694
C16	F24	1.344038
C17	C19	1.385134
C17	H20	1.081985
C18	C21	1.394954
C18	C25	1.496997
C19	C21	1.380857
C19	H22	1.080860
C21	H23	1.080733
C25	O26	1.206773
C25	N27	1.367677
N27	C29	1.403685
N27	H28	1.005764
C29	C31	1.392350
C29	C30	1.394170
C30	C32	1.385180
C30	C38	1.507165
C31	C33	1.384097
C31	Br37	1.871286
C32	H35	1.078469
C32	C34	1.387893
C33	C34	1.387182
C33	H36	1.079065
C34	C42	1.515451
C38	F39	1.331856
C38	F41	1.332274
C38	F40	1.339769
C42	F43	1.369768
C42	C48	1.546897
C42	C44	1.548972
C44	F46	1.324137
C44	F45	1.328228
C44	F47	1.332874
C48	F50	1.327102
C48	F51	1.330024
C48	F49	1.327479
C52	H53	1.091220
C52	H54	1.086154
C52	H55	1.087480

Total SCF energy

	Value	Units
Total Energy	-4893.88722188	Eh
Nuclear Repulsion	5767.81929140	Eh
Electronic Energy	-10661.70651328	Eh
One Electron Energy	-18266.20778073	Eh
Two Electron Energy	7604.50126745	Eh
Potential Energy	-9775.88725463	Eh
Kinetic Energy	4882.00003275	Eh
Virial Ratio	2.00243490
Dispersion correction	-0.033302477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.74607	12.86949	-0.87658
y	-101.70366	101.77040	0.06675
z	24.37348	-24.63170	-0.25823
μ [Debye]			2.32895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88722188	Eh
Final Single Point Energy	-4893.92052436
Nuclear Repulsion	5767.8192914	Eh
Dispersion correction	-0.033302477	Eh

Report data

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