Broflanilide_CONF61_octanol

Title:	Broflanilide_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348437
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_CONF61_octanol
C	1.007305	-6.383166	0.077568
C	0.765801	-7.698091	-0.297355
C	-0.238105	-8.423031	0.330367
C	-0.994811	-7.837138	1.333365
C	-0.773118	-6.510655	1.691589
C	0.236576	-5.786417	1.063866
H	1.799289	-5.819594	-0.398144
H	1.363251	-8.158900	-1.073473
H	-0.427419	-9.449597	0.044590
H	-1.769908	-8.409437	1.827609
H	0.442712	-4.764307	1.355360
C	-1.570853	-5.937873	2.815781
O	-1.673331	-6.538759	3.872881
N	-2.154883	-4.724267	2.634096
C	-2.327108	-4.152898	1.356105
C	-1.801664	-2.894500	1.091628
C	-3.027089	-4.800873	0.349075
C	-1.954406	-2.265207	-0.134260
C	-3.180284	-4.204377	-0.893341
H	-3.451591	-5.777173	0.545100
C	-2.663685	-2.943716	-1.125878
H	-3.721234	-4.718884	-1.675298
H	-2.802532	-2.473649	-2.090026
F	-1.136463	-2.290107	2.082741
C	-1.475740	-0.887234	-0.446226
O	-2.087804	-0.172990	-1.215938
N	-0.329870	-0.476419	0.150626
H	0.234650	-1.110633	0.697306
C	0.155763	0.827590	-0.061558
C	-0.178688	1.862503	0.810320
C	0.978128	1.115922	-1.144328
C	0.298868	3.144655	0.601822
C	1.458050	2.397214	-1.366801
C	1.117454	3.415393	-0.486642
H	0.029681	3.932336	1.287947
H	2.088997	2.573041	-2.225385
Br	1.459171	-0.256095	-2.329618
C	-1.069167	1.575066	1.992404
F	-2.258607	1.100898	1.610097
F	-0.527896	0.674002	2.815766
F	-1.307514	2.669456	2.716870
C	1.595413	4.841094	-0.692445
F	1.241059	5.607383	0.387268
C	3.137914	4.943304	-0.750013
F	3.633521	4.411731	-1.863316
F	3.660881	4.294795	0.285669
F	3.536707	6.205908	-0.684446
C	0.870673	5.488965	-1.895116
F	-0.440656	5.405151	-1.700019
F	1.181574	6.772819	-2.030324
F	1.163235	4.868615	-3.032856
C	-2.843829	-4.118171	3.766843
H	-3.263031	-3.162173	3.467517
H	-3.664251	-4.747936	4.112568
H	-2.158174	-3.947871	4.595743

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	1.386693
C1	C2	1.388495
C1	H7	1.082199
C2	H8	1.082428
C2	C3	1.388308
C3	H9	1.082287
C3	C4	1.386319
C4	C5	1.391772
C4	H10	1.082857
C5	C12	1.492738
C5	C6	1.392135
C6	H11	1.082668
C12	O13	1.220257
C12	N14	1.359022
N14	C52	1.457777
N14	C15	1.410456
C15	C17	1.387067
C15	C16	1.389102
C16	F24	1.337942
C16	C18	1.386413
C17	H20	1.082492
C17	C19	1.386677
C18	C25	1.491728
C18	C21	1.395262
C19	H22	1.081111
C19	C21	1.382105
C21	H23	1.081583
C25	O26	1.215411
C25	N27	1.355736
N27	H28	1.009836
N27	C29	1.407587
C29	C31	1.389896
C29	C30	1.393942
C30	C32	1.383996
C30	C38	1.507613
C31	C33	1.386192
C31	Br37	1.875832
C32	C34	1.388573
C32	H35	1.078736
C33	H36	1.079896
C33	C34	1.388299
C34	C42	1.517703
C38	F40	1.335221
C38	F39	1.336324
C38	F41	1.333923
C42	F43	1.370601
C42	C48	1.546416
C42	C44	1.546955
C44	F45	1.329526
C44	F47	1.325709
C44	F46	1.329171
C48	F50	1.327864
C48	F51	1.328487
C48	F49	1.328409
C52	H55	1.089128
C52	H54	1.090515
C52	H53	1.085937

Solvation input


CPCM Dielectric	-0.04088214Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.6280
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.91505458	Eh
Nuclear Repulsion	5785.33682082	Eh
Electronic Energy	-10679.25187541	Eh
One Electron Energy	-18300.73764840	Eh
Two Electron Energy	7621.48577300	Eh
Potential Energy	-9775.84659002	Eh
Kinetic Energy	4881.93153544	Eh
Virial Ratio	2.00245467
Dispersion correction	-0.033776168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.86109	36.61110	0.75001
y	-87.55858	86.97225	-0.58633
z	31.08861	-32.34948	-1.26087
μ [Debye]			4.01578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91505458	Eh
Final Single Point Energy	-4893.94883075
CPCM Dielectric	-0.04088214	Eh
Nuclear Repulsion	5785.33682082	Eh
Dispersion correction	-0.033776168	Eh

Report data

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