Halfenprox_CONF30_gas

Title:	Halfenprox_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412129
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF30_gas
Br	1.881328	-3.598085	1.398345
F	2.048223	-1.000552	2.066109
F	3.649130	-1.667123	0.796016
O	-3.664188	1.593260	-1.175369
O	1.766041	-1.283576	-0.123979
O	1.366959	1.800447	0.393582
C	-3.783495	-0.804918	-1.324765
C	-4.298045	0.463840	-0.637005
C	-2.302292	-0.958365	-1.005108
C	-4.056412	-0.712878	-2.826309
C	-4.568396	-2.000210	-0.770574
C	-1.890683	-1.155745	0.309945
C	-1.307003	-0.877801	-1.971865
C	-3.429655	2.632621	-0.261082
C	-0.557998	-1.271589	0.666423
C	0.032851	-1.005425	-1.644391
C	0.404547	-1.204767	-0.327515
C	-2.253166	2.352913	0.639731
C	-0.989282	2.212934	0.075070
C	-2.410994	2.206177	2.011024
C	0.107308	1.965220	0.885242
C	-1.310949	1.931489	2.813483
C	-0.049323	1.817441	2.258723
C	2.339971	-1.736681	0.986828
C	1.789102	2.518938	-0.686306
C	2.575183	1.861559	-1.621839
C	1.510235	3.873183	-0.829159
C	3.074479	2.562058	-2.709021
C	2.009555	4.558184	-1.925638
C	2.789340	3.909226	-2.871752
H	-5.387132	0.538458	-0.777087
H	-4.122899	0.381552	0.443695
H	-3.719164	-1.611868	-3.344909
H	-5.129282	-0.619256	-3.002373
H	-3.576909	0.149120	-3.287547
H	-4.214947	-2.931232	-1.213884
H	-5.631323	-1.904428	-1.000818
H	-4.476047	-2.097974	0.311593
H	-2.620442	-1.204466	1.107808
H	-1.561388	-0.713257	-3.009029
H	-3.233568	3.524630	-0.860568
H	-4.320506	2.847994	0.345135
H	-0.311022	-1.392528	1.709457
H	0.791333	-0.943549	-2.413505
H	-0.869936	2.292176	-0.998644
H	-3.393092	2.312089	2.456028
H	-1.435978	1.815439	3.882081
H	0.816009	1.615796	2.875853
H	2.800790	0.812725	-1.485742
H	0.911843	4.390950	-0.090890
H	3.688046	2.045816	-3.435493
H	1.790776	5.612246	-2.034332
H	3.176646	4.450791	-3.723979

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.960746
F2	C24	1.338600
F3	C24	1.324819
O4	C14	1.403993
O4	C8	1.402569
O5	C17	1.378878
O5	C24	1.329884
O6	C25	1.364035
O6	C21	1.362204
C7	C10	1.528918
C7	C11	1.533597
C7	C9	1.523052
C7	C8	1.532163
C8	H32	1.097889
C8	H31	1.100591
C9	C12	1.392029
C9	C13	1.389860
C10	H35	1.088900
C10	H33	1.091268
C10	H34	1.091244
C11	H36	1.090070
C11	H37	1.091788
C11	H38	1.090491
C12	H39	1.082362
C12	C15	1.384394
C13	H40	1.080507
C13	C16	1.385184
C14	H41	1.092480
C14	H42	1.098863
C14	C18	1.507921
C15	H43	1.078677
C15	C17	1.385233
C16	H44	1.081970
C16	C17	1.382772
C18	C19	1.391344
C18	C20	1.388123
C19	H45	1.083229
C19	C21	1.385731
C20	H46	1.083403
C20	C22	1.389062
C21	C23	1.390260
C22	H47	1.082128
C22	C23	1.382919
C23	H48	1.081808
C25	C26	1.387549
C25	C27	1.390019
C26	C28	1.386348
C26	H49	1.081422
C27	H50	1.082218
C27	C29	1.385934
C28	H51	1.082004
C28	C30	1.386596
C29	H52	1.082001
C29	C30	1.387207
C30	H53	1.081476

Total SCF energy

	Value	Units
Total Energy	-3928.08960447	Eh
Nuclear Repulsion	3677.51314216	Eh
Electronic Energy	-7605.60274663	Eh
One Electron Energy	-12751.46560284	Eh
Two Electron Energy	5145.86285621	Eh
Potential Energy	-7846.94668959	Eh
Kinetic Energy	3918.85708512	Eh
Virial Ratio	2.00235592
Dispersion correction	-0.035481852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.54167	59.31679	-1.22488
y	54.23802	-53.77510	0.46292
z	-32.21258	32.05776	-0.15481
μ [Debye]			3.35150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.08960447	Eh
Final Single Point Energy	-3928.12508633
Nuclear Repulsion	3677.51314216	Eh
Dispersion correction	-0.035481852	Eh

Report data

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