Broflanilide_CONF38_water

Title:	Broflanilide_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348422
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_CONF38_water
C	0.434817	-4.947714	1.821518
C	1.524351	-4.580133	1.044467
C	1.410008	-4.549954	-0.339426
C	0.210120	-4.888371	-0.943716
C	-0.893229	-5.229743	-0.165382
C	-0.775625	-5.263811	1.221158
H	0.524338	-4.987804	2.898852
H	2.465456	-4.328296	1.515984
H	2.257371	-4.266086	-0.949049
H	0.127061	-4.868095	-2.022989
H	-1.615300	-5.555733	1.838515
C	-2.148790	-5.631177	-0.864904
O	-2.118364	-6.478698	-1.748046
N	-3.316986	-5.053221	-0.489755
C	-3.380398	-3.981435	0.424225
C	-2.703275	-2.795641	0.170983
C	-4.139161	-4.075432	1.581853
C	-2.685250	-1.734667	1.068672
C	-4.185177	-3.017338	2.473444
H	-4.681054	-4.990087	1.786007
C	-3.451205	-1.872423	2.227796
H	-4.775910	-3.096909	3.374958
H	-3.466589	-1.066896	2.947697
F	-2.034366	-2.715816	-0.986287
C	-1.885791	-0.477439	0.938727
O	-1.849335	0.326962	1.855158
N	-1.186603	-0.256420	-0.199652
H	-1.243353	-0.877467	-0.992735
C	-0.323381	0.854415	-0.279711
C	-0.724048	2.037003	-0.897338
C	0.956471	0.795170	0.263150
C	0.124811	3.129760	-0.956085
C	1.813213	1.883717	0.214256
C	1.390553	3.061048	-0.387850
H	-0.206234	4.035937	-1.439113
H	2.797375	1.789330	0.649235
Br	1.547564	-0.794566	1.065116
C	-2.094476	2.112176	-1.516515
F	-2.251148	1.191604	-2.474230
F	-3.062142	1.913642	-0.616155
F	-2.326092	3.298387	-2.077497
C	2.291989	4.279909	-0.476955
F	1.570911	5.348235	-0.944008
C	2.806763	4.744646	0.907420
F	3.705114	3.908575	1.419547
F	1.784560	4.825795	1.751505
F	3.365247	5.946051	0.828160
C	3.413745	4.060842	-1.519942
F	2.869559	3.694905	-2.675687
F	4.114421	5.167940	-1.734004
F	4.255192	3.106518	-1.136845
C	-4.556215	-5.543187	-1.083719
H	-4.748059	-6.577104	-0.802371
H	-5.382391	-4.932336	-0.735398
H	-4.521642	-5.473854	-2.169432

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	1.387631
C1	C2	1.387807
C1	H7	1.081790
C2	H8	1.082326
C2	C3	1.388937
C3	H9	1.081779
C3	C4	1.385433
C4	H10	1.082654
C4	C5	1.392737
C5	C6	1.391936
C5	C12	1.492285
C6	H11	1.082313
C12	N14	1.356264
C12	O13	1.224401
N14	C15	1.410002
N14	C52	1.458955
C15	C17	1.387321
C15	C16	1.388789
C16	C18	1.389905
C16	F24	1.339061
C17	C19	1.384419
C17	H20	1.082553
C18	C25	1.495541
C18	C21	1.396149
C19	C21	1.381987
C19	H22	1.080752
C21	H23	1.080448
C25	N27	1.354112
C25	O26	1.219933
N27	H28	1.008911
N27	C29	1.409083
C29	C30	1.393022
C29	C31	1.391485
C30	C32	1.384966
C30	C38	1.505691
C31	Br37	1.876113
C31	C33	1.386121
C32	H35	1.078918
C32	C34	1.389142
C33	H36	1.080134
C33	C34	1.388266
C34	C42	1.518601
C38	F40	1.336578
C38	F41	1.332458
C38	F39	1.337616
C42	F43	1.370917
C42	C44	1.548376
C42	C48	1.547304
C44	F47	1.327238
C44	F45	1.329783
C44	F46	1.328143
C48	F50	1.327567
C48	F51	1.328733
C48	F49	1.328832
C52	H55	1.088474
C52	H54	1.084912
C52	H53	1.088552

Solvation input


CPCM Dielectric	-0.04809898Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.5200
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.89847353	Eh
Nuclear Repulsion	5959.92270984	Eh
Electronic Energy	-10853.82118338	Eh
One Electron Energy	-18650.72147777	Eh
Two Electron Energy	7796.90029440	Eh
Potential Energy	-9775.80192571	Eh
Kinetic Energy	4881.90345218	Eh
Virial Ratio	2.00245704
Dispersion correction	-0.035630341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.72609	46.06717	-0.65892
y	-68.05397	67.58876	-0.46522
z	3.44517	-2.62338	0.82179
μ [Debye]			2.92687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89847353	Eh
Final Single Point Energy	-4893.93410387
CPCM Dielectric	-0.04809898	Eh
Nuclear Repulsion	5959.92270984	Eh
Dispersion correction	-0.035630341	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License