Broflanilide_CONF22_gas

Title:	Broflanilide_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348481
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_CONF22_gas
C	1.193808	-3.560147	-0.471175
C	1.254706	-3.303945	0.892683
C	0.257200	-3.784362	1.729602
C	-0.813639	-4.489386	1.201549
C	-0.890360	-4.729149	-0.167198
C	0.133718	-4.283027	-0.996492
H	1.975091	-3.199649	-1.126925
H	2.080392	-2.738179	1.304014
H	0.307895	-3.601298	2.794394
H	-1.589802	-4.849243	1.864095
H	0.087514	-4.485492	-2.057972
C	-2.030151	-5.469865	-0.798778
O	-1.838101	-6.356269	-1.598372
N	-3.305094	-5.111073	-0.425185
C	-3.572993	-3.912745	0.258850
C	-3.044310	-2.710555	-0.195088
C	-4.331691	-3.888464	1.422970
C	-3.101303	-1.548792	0.554376
C	-4.513635	-2.707231	2.123679
H	-4.759525	-4.813012	1.789990
C	-3.880945	-1.548197	1.705810
H	-5.115749	-2.700940	3.021538
H	-3.966995	-0.634570	2.278026
F	-2.423700	-2.698508	-1.376657
C	-2.313867	-0.319214	0.232722
O	-2.755144	0.794098	0.363420
N	-1.013879	-0.566551	-0.120045
H	-0.638650	-1.503538	-0.067198
C	-0.097250	0.492588	-0.231462
C	0.231304	1.030707	-1.473047
C	0.510884	1.027936	0.899698
C	1.129643	2.080400	-1.573226
C	1.410575	2.077043	0.810722
C	1.718992	2.610942	-0.433200
H	1.367270	2.486361	-2.543576
H	1.852612	2.459601	1.717843
Br	0.121524	0.306761	2.586697
C	-0.379443	0.434227	-2.716924
F	0.016645	1.081100	-3.816181
F	-0.013366	-0.843461	-2.861804
F	-1.708009	0.478054	-2.695195
C	2.674730	3.780395	-0.581384
F	2.907607	4.015749	-1.910694
C	2.030726	5.080088	-0.042704
F	1.718798	4.965215	1.245625
F	0.917587	5.321278	-0.722718
F	2.831149	6.129320	-0.178890
C	4.071784	3.478332	0.013144
F	4.492235	2.297235	-0.426056
F	4.960475	4.390285	-0.350600
F	4.042338	3.441116	1.345065
C	-4.406550	-5.878537	-0.987203
H	-5.338862	-5.528986	-0.552515
H	-4.462919	-5.758573	-2.069521
H	-4.291359	-6.938124	-0.768536

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	H7	1.081836
C1	C6	1.386472
C1	C2	1.389049
C2	H8	1.082147
C2	C3	1.387895
C3	H9	1.081603
C3	C4	1.386577
C4	H10	1.082078
C4	C5	1.391704
C5	C12	1.498892
C5	C6	1.391219
C6	H11	1.081604
C12	N14	1.376148
C12	O13	1.209110
N14	C15	1.405583
N14	C52	1.455359
C15	C16	1.389542
C15	C17	1.389744
C16	F24	1.334694
C16	C18	1.383704
C17	H20	1.082836
C17	C19	1.385427
C18	C25	1.495118
C18	C21	1.390555
C19	C21	1.385017
C19	H22	1.081079
C21	H23	1.081457
C25	O26	1.204687
C25	N27	1.369521
N27	H28	1.010710
N27	C29	1.405133
C29	C30	1.392499
C29	C31	1.391383
C30	C32	1.385245
C30	C38	1.508652
C31	C33	1.384914
C31	Br37	1.875543
C32	C34	1.388692
C32	H35	1.078355
C33	H36	1.079174
C33	C34	1.388348
C34	C42	1.517568
C38	F40	1.336970
C38	F41	1.329466
C38	F39	1.335551
C42	F43	1.369923
C42	C44	1.547294
C42	C48	1.548052
C44	F47	1.326692
C44	F45	1.330521
C44	F46	1.326526
C48	F50	1.324288
C48	F51	1.332766
C48	F49	1.328407
C52	H55	1.088030
C52	H54	1.090404
C52	H53	1.086437

Total SCF energy

	Value	Units
Total Energy	-4893.88269612	Eh
Nuclear Repulsion	6073.97790441	Eh
Electronic Energy	-10967.86060053	Eh
One Electron Energy	-18878.45575061	Eh
Two Electron Energy	7910.59515009	Eh
Potential Energy	-9775.87005537	Eh
Kinetic Energy	4881.98735925	Eh
Virial Ratio	2.00243658
Dispersion correction	-0.039092325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.86701	38.64631	-0.22070
y	-68.69930	68.11875	-0.58055
z	-8.14457	9.72227	1.57770
μ [Debye]			4.30975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88269612	Eh
Final Single Point Energy	-4893.92178844
Nuclear Repulsion	6073.97790441	Eh
Dispersion correction	-0.039092325	Eh

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