Broflanilide_CONF30_gas

Title:	Broflanilide_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348475
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_CONF30_gas
C	1.401620	-3.373314	0.700466
C	1.158409	-3.311855	-0.665710
C	0.030251	-3.923889	-1.192749
C	-0.869830	-4.563918	-0.354401
C	-0.641686	-4.607785	1.017339
C	0.513976	-4.033182	1.536094
H	2.287510	-2.911169	1.115325
H	1.849680	-2.795934	-1.319073
H	-0.155093	-3.894957	-2.257852
H	-1.751385	-5.027187	-0.777863
H	0.705982	-4.085878	2.599337
C	-1.575176	-5.292761	1.968724
O	-1.161472	-6.093973	2.773675
N	-2.914335	-4.982700	1.882140
C	-3.397522	-3.932417	1.086107
C	-2.849764	-2.658956	1.193540
C	-4.420418	-4.121970	0.164999
C	-3.159301	-1.641817	0.307841
C	-4.837490	-3.081427	-0.649881
H	-4.875471	-5.100319	0.075856
C	-4.193958	-1.857067	-0.597505
H	-5.641764	-3.239657	-1.354742
H	-4.473086	-1.057079	-1.269328
F	-1.966242	-2.435476	2.169143
C	-2.406226	-0.352407	0.209255
O	-2.938182	0.686782	-0.090185
N	-1.051390	-0.466672	0.372640
H	-0.626243	-1.377134	0.478674
C	-0.197084	0.592453	0.018455
C	0.339050	1.441478	0.985274
C	0.159313	0.804661	-1.309588
C	1.217031	2.452457	0.634208
C	1.037499	1.813355	-1.671103
C	1.570550	2.641423	-0.696693
H	1.617183	3.086915	1.408631
H	1.295959	1.943382	-2.711168
Br	-0.537275	-0.304916	-2.650948
C	-0.009849	1.227521	2.436807
F	0.441184	0.046555	2.868837
F	0.544131	2.165742	3.209468
F	-1.320732	1.267399	2.652100
C	2.560451	3.708104	-1.121088
F	2.558566	3.813822	-2.487353
C	2.172993	5.116714	-0.610278
F	2.410285	5.243604	0.695477
F	0.880397	5.327818	-0.820875
F	2.853171	6.059387	-1.244476
C	4.000477	3.285928	-0.746377
F	4.895526	4.203494	-1.088166
F	4.116135	3.060255	0.558622
F	4.297096	2.160752	-1.387320
C	-3.856104	-5.750163	2.681394
H	-4.746611	-5.151921	2.856616
H	-4.145810	-6.679288	2.187372
H	-3.410488	-6.003043	3.639772

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	1.386222
C1	H7	1.081891
C1	C2	1.389016
C2	H8	1.082087
C2	C3	1.387478
C3	H9	1.081496
C3	C4	1.386582
C4	H10	1.082163
C4	C5	1.391274
C5	C12	1.498576
C5	C6	1.390982
C6	H11	1.081725
C12	N14	1.377309
C12	O13	1.208734
N14	C52	1.454213
N14	C15	1.403650
C15	C17	1.389491
C15	C16	1.390426
C16	F24	1.335049
C16	C18	1.383780
C17	H20	1.082676
C17	C19	1.385896
C18	C25	1.496469
C18	C21	1.391581
C19	H22	1.081075
C19	C21	1.384173
C21	H23	1.081314
C25	N27	1.369428
C25	O26	1.205220
N27	H28	1.010413
N27	C29	1.406070
C29	C31	1.391312
C29	C30	1.393923
C30	C38	1.508130
C30	C32	1.384260
C31	C33	1.385412
C31	Br37	1.875005
C32	C34	1.389957
C32	H35	1.078142
C33	H36	1.079557
C33	C34	1.385393
C34	C42	1.515857
C38	F39	1.335950
C38	F40	1.335724
C38	F41	1.329043
C42	F43	1.370350
C42	C48	1.546711
C42	C44	1.547654
C44	F45	1.333193
C44	F47	1.324191
C44	F46	1.326545
C48	F51	1.328462
C48	F49	1.326597
C48	F50	1.329409
C52	H55	1.086743
C52	H53	1.087014
C52	H54	1.091449

Total SCF energy

	Value	Units
Total Energy	-4893.88235417	Eh
Nuclear Repulsion	6069.39107385	Eh
Electronic Energy	-10963.27342802	Eh
One Electron Energy	-18869.23922877	Eh
Two Electron Energy	7905.96580075	Eh
Potential Energy	-9775.88272550	Eh
Kinetic Energy	4882.00037133	Eh
Virial Ratio	2.00243383
Dispersion correction	-0.038861949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12791	33.58951	-0.53840
y	-65.56061	64.74096	-0.81965
z	24.57314	-25.72489	-1.15175
μ [Debye]			3.84494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88235417	Eh
Final Single Point Energy	-4893.92121612
Nuclear Repulsion	6069.39107385	Eh
Dispersion correction	-0.038861949	Eh

Report data

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