Halfenprox_CONF485_octanol

Title:	Halfenprox_CONF485_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412018
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_CONF485_octanol
Br	3.106712	-3.570239	-1.347788
F	2.229246	-1.086751	-0.869155
F	0.834739	-2.287435	-1.967758
O	-4.109476	0.685810	-0.566512
O	1.110263	-2.682777	0.201086
O	0.246297	4.189441	0.051097
C	-3.917209	-0.352777	1.593132
C	-4.072235	0.956262	0.815235
C	-2.585814	-0.988857	1.207857
C	-5.112373	-1.261839	1.308458
C	-3.922424	-0.013056	3.087849
C	-2.500936	-2.225783	0.575137
C	-1.389527	-0.320836	1.480429
C	-3.731488	1.774027	-1.382775
C	-1.277155	-2.779563	0.222340
C	-0.158276	-0.856914	1.138575
C	-0.117989	-2.088418	0.509305
C	-2.237133	1.961543	-1.387750
C	-1.647401	3.002287	-0.680424
C	-1.424639	1.036760	-2.038585
C	-0.265150	3.118973	-0.631268
C	-0.046181	1.173343	-2.001674
C	0.546893	2.212975	-1.298569
C	1.695291	-2.314553	-0.945052
C	1.300309	4.019959	0.904077
C	1.476929	2.865552	1.658038
C	2.176682	5.088950	1.036647
C	2.547888	2.785481	2.536690
C	3.234719	4.999294	1.929117
C	3.431621	3.846568	2.677102
H	-4.996010	1.463449	1.129273
H	-3.243118	1.627505	1.070129
H	-5.057239	-2.187636	1.884198
H	-6.034719	-0.754958	1.598638
H	-5.207435	-1.529866	0.256152
H	-3.794823	-0.912807	3.691505
H	-4.872016	0.444613	3.372867
H	-3.129752	0.684489	3.361394
H	-3.394520	-2.787398	0.341452
H	-1.402171	0.644588	1.971212
H	-4.083294	1.538419	-2.389423
H	-4.232343	2.699855	-1.073107
H	-1.235013	-3.747325	-0.261047
H	0.752802	-0.324927	1.379802
H	-2.262889	3.729759	-0.163321
H	-1.869532	0.215295	-2.587377
H	0.579236	0.473076	-2.537596
H	1.625036	2.313018	-1.279699
H	0.786803	2.035694	1.572401
H	2.026710	5.984793	0.446906
H	2.684525	1.883760	3.120167
H	3.915026	5.835200	2.029983
H	4.262984	3.777304	3.366194

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	1.931593
F2	C24	1.341032
F3	C24	1.336867
O4	C8	1.408459
O4	C14	1.411870
O5	C17	1.398880
O5	C24	1.338461
O6	C25	1.366470
O6	C21	1.368613
C7	C11	1.532846
C7	C9	1.525007
C7	C10	1.528349
C7	C8	1.530601
C8	H32	1.096801
C8	H31	1.099645
C9	C13	1.397015
C9	C12	1.391950
C10	H35	1.090057
C10	H34	1.091721
C10	H33	1.091612
C11	H36	1.090979
C11	H37	1.091980
C11	H38	1.090745
C12	C15	1.388805
C12	H39	1.080978
C13	H40	1.083084
C13	C16	1.385721
C14	C18	1.506082
C14	H42	1.097227
C14	H41	1.092071
C15	H43	1.082591
C15	C17	1.379745
C16	H44	1.082249
C16	C17	1.383548
C18	C19	1.389691
C18	C20	1.392464
C19	H45	1.084175
C19	C21	1.388038
C20	H46	1.083470
C20	C22	1.385700
C21	C23	1.387637
C22	C23	1.388138
C22	H47	1.081079
C23	H48	1.082939
C25	C26	1.390075
C25	C27	1.388649
C26	C28	1.387586
C26	H49	1.082715
C27	H50	1.082968
C27	C29	1.387077
C28	C30	1.388022
C28	H51	1.082689
C29	C30	1.388175
C29	H52	1.082465
C30	H53	1.082040

Solvation input


CPCM Dielectric	-0.02468502Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11299097	Eh
Nuclear Repulsion	3534.74214802	Eh
Electronic Energy	-7462.85513898	Eh
One Electron Energy	-12466.46026846	Eh
Two Electron Energy	5003.60512947	Eh
Potential Energy	-7846.92366480	Eh
Kinetic Energy	3918.81067383	Eh
Virial Ratio	2.00237376
Dispersion correction	-0.032536470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.71709	66.89461	-0.82248
y	57.61336	-57.19448	0.41888
z	34.14522	-33.29812	0.84710
μ [Debye]			3.18436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11299097	Eh
Final Single Point Energy	-3928.14552744
CPCM Dielectric	-0.02468502	Eh
Nuclear Repulsion	3534.74214802	Eh
Dispersion correction	-0.032536470	Eh

Report data

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