Broflanilide_CONF64_octanol

Title:	Broflanilide_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348434
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_octanol
C	-0.508793	-5.894638	3.539397
C	-1.272129	-6.923702	4.074155
C	-1.819523	-7.885865	3.236409
C	-1.604078	-7.820592	1.868258
C	-0.863949	-6.773705	1.327180
C	-0.310057	-5.813610	2.169443
H	-0.065810	-5.151676	4.189827
H	-1.435374	-6.979079	5.142715
H	-2.411540	-8.692562	3.648767
H	-2.026465	-8.578320	1.220135
H	0.297160	-5.012678	1.767175
C	-0.615232	-6.766737	-0.144590
O	-0.185045	-7.759463	-0.709521
N	-0.864094	-5.619360	-0.826443
C	-1.619745	-4.559482	-0.282273
C	-1.044017	-3.301912	-0.156030
C	-2.938364	-4.725126	0.115022
C	-1.739896	-2.212268	0.342596
C	-3.647637	-3.660871	0.650521
H	-3.404118	-5.696653	0.010016
C	-3.052324	-2.418406	0.766994
H	-4.671579	-3.800885	0.968129
H	-3.612061	-1.588609	1.177392
F	0.239819	-3.173672	-0.507667
C	-1.165080	-0.845853	0.514310
O	-1.477566	-0.145736	1.456338
N	-0.321228	-0.409887	-0.454375
H	-0.156798	-0.958550	-1.286397
C	0.205389	0.894124	-0.398342
C	1.453616	1.133964	0.170762
C	-0.508823	1.975266	-0.903158
C	1.963211	2.418132	0.246679
C	-0.009191	3.265549	-0.834412
C	1.230390	3.486183	-0.251305
H	2.931023	2.583786	0.693539
H	-0.598336	4.074613	-1.240488
Br	-2.175702	1.689847	-1.714922
C	2.262104	-0.025519	0.687134
F	1.626119	-0.687344	1.658530
F	2.529266	-0.903863	-0.283532
F	3.433259	0.369119	1.187422
C	1.814567	4.879765	-0.136895
F	3.096441	4.801122	0.340912
C	1.945891	5.569133	-1.517965
F	2.484562	4.719079	-2.385679
F	2.728906	6.637426	-1.451355
F	0.764946	5.954218	-1.995066
C	1.049336	5.715084	0.915115
F	1.081855	5.079921	2.081582
F	1.601320	6.911062	1.084870
F	-0.223593	5.888388	0.574795
C	-0.542520	-5.579107	-2.248309
H	-1.102175	-6.335879	-2.799050
H	-0.813408	-4.607600	-2.651071
H	0.521686	-5.737706	-2.415501

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	1.388388
C1	H7	1.082260
C1	C6	1.386663
C2	H8	1.082375
C2	C3	1.388242
C3	C4	1.386548
C3	H9	1.082258
C4	C5	1.391592
C4	H10	1.082879
C5	C12	1.492654
C5	C6	1.392116
C6	H11	1.082601
C12	N14	1.357693
C12	O13	1.220538
N14	C52	1.458332
N14	C15	1.410840
C15	C17	1.387097
C15	C16	1.388842
C16	C18	1.385713
C16	F24	1.337284
C17	C19	1.386530
C17	H20	1.082505
C18	C21	1.394659
C18	C25	1.492310
C19	C21	1.382636
C19	H22	1.081173
C21	H23	1.081802
C25	N27	1.356651
C25	O26	1.214590
N27	H28	1.010113
N27	C29	1.407448
C29	C30	1.392650
C29	C31	1.390614
C30	C32	1.383668
C30	C38	1.504890
C31	Br37	1.875876
C31	C33	1.385348
C32	H35	1.078789
C32	C34	1.387713
C33	C34	1.387535
C33	H36	1.080081
C34	C42	1.515395
C38	F39	1.336450
C38	F41	1.333278
C38	F40	1.336060
C42	F43	1.370287
C42	C48	1.545982
C42	C44	1.549138
C44	F46	1.326197
C44	F45	1.328791
C44	F47	1.330619
C48	F50	1.328106
C48	F51	1.328985
C48	F49	1.328584
C52	H53	1.090520
C52	H54	1.086013
C52	H55	1.088872

Solvation input


CPCM Dielectric	-0.04142880Eh
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	-4893.91528456	Eh
Nuclear Repulsion	5768.00930142	Eh
Electronic Energy	-10661.92458598	Eh
One Electron Energy	-18266.31759704	Eh
Two Electron Energy	7604.39301106	Eh
Potential Energy	-9775.85628667	Eh
Kinetic Energy	4881.94100212	Eh
Virial Ratio	2.00245277
Dispersion correction	-0.033774253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31416	11.84397	-1.47019
y	-101.88233	102.55202	0.66969
z	23.89506	-24.95338	-1.05832
μ [Debye]			4.90902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91528456	Eh
Final Single Point Energy	-4893.94905881
CPCM Dielectric	-0.0414288	Eh
Nuclear Repulsion	5768.00930142	Eh
Dispersion correction	-0.033774253	Eh

Report data

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