Broflanilide_CONF64_water

Title:	Broflanilide_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348411
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_water
C	-0.561782	-5.902322	3.558880
C	-1.337979	-6.931855	4.074761
C	-1.869360	-7.891225	3.223272
C	-1.623961	-7.823576	1.860049
C	-0.868675	-6.777557	1.338489
C	-0.332407	-5.818819	2.193802
H	-0.133562	-5.160663	4.220058
H	-1.523602	-6.989383	5.139263
H	-2.472476	-8.696916	3.620528
H	-2.036263	-8.576546	1.200209
H	0.282535	-5.016574	1.806481
C	-0.586148	-6.767694	-0.126097
O	-0.137315	-7.762117	-0.681530
N	-0.821160	-5.623638	-0.812947
C	-1.584754	-4.564440	-0.276522
C	-1.014871	-3.305240	-0.141139
C	-2.906435	-4.736684	0.109739
C	-1.720460	-2.223108	0.358428
C	-3.624816	-3.678583	0.645225
H	-3.366461	-5.710150	-0.001797
C	-3.034699	-2.434680	0.773996
H	-4.650346	-3.824435	0.954471
H	-3.600316	-1.608834	1.183830
F	0.272259	-3.164831	-0.478130
C	-1.145722	-0.860239	0.542706
O	-1.402668	-0.197383	1.531646
N	-0.374135	-0.384660	-0.461869
H	-0.244970	-0.911915	-1.316131
C	0.163371	0.915439	-0.396115
C	1.433630	1.137086	0.130266
C	-0.560937	2.009939	-0.855224
C	1.956854	2.415295	0.206088
C	-0.047612	3.295299	-0.789258
C	1.215236	3.496345	-0.249762
H	2.942038	2.566612	0.619096
H	-0.644020	4.114483	-1.163832
Br	-2.265519	1.750738	-1.596000
C	2.252283	-0.036235	0.597513
F	1.645864	-0.709743	1.581088
F	2.476165	-0.899537	-0.398013
F	3.443163	0.341152	1.063300
C	1.819413	4.882252	-0.140122
F	3.103057	4.787055	0.329777
C	1.951926	5.564710	-1.522713
F	2.487662	4.707918	-2.385868
F	2.738435	6.630724	-1.461889
F	0.771922	5.950222	-2.000221
C	1.073880	5.730834	0.914327
F	1.091095	5.090720	2.078808
F	1.654874	6.911547	1.088715
F	-0.194284	5.936424	0.574300
C	-0.471355	-5.576657	-2.228627
H	-1.013255	-6.337569	-2.790811
H	-0.744238	-4.606918	-2.634429
H	0.597708	-5.724051	-2.375391

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	1.388724
C1	H7	1.081937
C1	C6	1.386731
C2	H8	1.082095
C2	C3	1.388449
C3	C4	1.386785
C3	H9	1.081989
C4	C5	1.391631
C4	H10	1.082749
C5	C12	1.491620
C5	C6	1.392236
C6	H11	1.082482
C12	N14	1.354938
C12	O13	1.224269
N14	C52	1.459014
N14	C15	1.411640
C15	C17	1.387698
C15	C16	1.388769
C16	C18	1.385075
C16	F24	1.337902
C17	C19	1.386504
C17	H20	1.082451
C18	C21	1.394519
C18	C25	1.490535
C19	C21	1.382792
C19	H22	1.081026
C21	H23	1.081623
C25	N27	1.353031
C25	O26	1.217950
N27	H28	1.012149
N27	C29	1.408366
C29	C30	1.392753
C29	C31	1.390444
C30	C32	1.383232
C30	C38	1.505056
C31	Br37	1.876575
C31	C33	1.385642
C32	H35	1.078916
C32	C34	1.387972
C33	C34	1.387898
C33	H36	1.080310
C34	C42	1.515846
C38	F39	1.337452
C38	F41	1.333257
C38	F40	1.336595
C42	F43	1.370259
C42	C48	1.545242
C42	C44	1.547536
C44	F46	1.326153
C44	F45	1.328963
C44	F47	1.330054
C48	F50	1.327422
C48	F51	1.328957
C48	F49	1.328931
C52	H53	1.090272
C52	H54	1.086064
C52	H55	1.089110

Solvation input


CPCM Dielectric	-0.05165002Eh
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	-4893.89956052	Eh
Nuclear Repulsion	5767.87626020	Eh
Electronic Energy	-10661.77582072	Eh
One Electron Energy	-18266.00049042	Eh
Two Electron Energy	7604.22466970	Eh
Potential Energy	-9775.82402878	Eh
Kinetic Energy	4881.92446826	Eh
Virial Ratio	2.00245295
Dispersion correction	-0.033894978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69073	11.07924	-1.61149
y	-102.39965	103.23538	0.83573
z	23.17297	-24.40927	-1.23630
μ [Debye]			5.58257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89956052	Eh
Final Single Point Energy	-4893.9334555
CPCM Dielectric	-0.05165002	Eh
Nuclear Repulsion	5767.8762602	Eh
Dispersion correction	-0.033894978	Eh

Report data

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