Halfenprox_CONF209_octanol

Title:	Halfenprox_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418896
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_CONF209_octanol
Br	2.216497	-3.638648	0.836909
F	2.564200	-1.581818	-0.856715
F	2.475406	-3.485086	-1.837855
O	-3.866064	1.258243	-0.488239
O	0.628593	-2.629826	-1.195753
O	1.600809	2.967454	-1.310193
C	-3.518604	0.085075	1.592714
C	-3.551752	1.440458	0.873910
C	-2.401318	-0.732789	0.959234
C	-4.884256	-0.593314	1.486133
C	-3.236551	0.346353	3.075891
C	-1.076891	-0.321930	1.108372
C	-2.635669	-1.836659	0.145536
C	-3.278307	2.193319	-1.367466
C	-0.028245	-0.935843	0.445030
C	-1.600112	-2.479530	-0.518199
C	-0.307140	-2.009940	-0.385318
C	-1.863915	1.816760	-1.729371
C	-0.788804	2.590956	-1.310501
C	-1.628931	0.667469	-2.482620
C	0.509123	2.213867	-1.642659
C	-0.334863	0.308449	-2.818729
C	0.743365	1.073581	-2.394506
C	1.915471	-2.754238	-0.881912
C	1.676765	3.608249	-0.106491
C	1.225526	3.036440	1.077697
C	2.293649	4.852308	-0.098525
C	1.385644	3.729020	2.269400
C	2.458332	5.527494	1.101968
C	1.999043	4.974689	2.289962
H	-4.301072	2.090205	1.348431
H	-2.580625	1.936867	0.996489
H	-5.203489	-0.765418	0.458422
H	-4.889540	-1.555638	2.001526
H	-5.643520	0.032472	1.959295
H	-3.165541	-0.590944	3.629760
H	-4.045403	0.930855	3.518888
H	-2.311742	0.900116	3.242036
H	-0.838779	0.526786	1.736531
H	-3.638413	-2.214079	-0.000186
H	-3.897496	2.198717	-2.267719
H	-3.308370	3.208109	-0.953086
H	0.967274	-0.536597	0.571428
H	-1.807205	-3.325497	-1.161491
H	-0.970598	3.493013	-0.737666
H	-2.460125	0.058482	-2.816770
H	-0.155088	-0.580125	-3.410161
H	1.756874	0.795249	-2.654740
H	0.758523	2.059677	1.079685
H	2.647602	5.283615	-1.026927
H	1.031389	3.282585	3.190107
H	2.943245	6.495390	1.103291
H	2.122641	5.506664	3.224094

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	1.956309
F2	C24	1.340169
F3	C24	1.327213
O4	C8	1.409767
O4	C14	1.411689
O5	C24	1.330425
O5	C17	1.384435
O6	C21	1.367555
O6	C25	1.365755
C7	C11	1.532199
C7	C9	1.522671
C7	C10	1.528586
C7	C8	1.534549
C8	H32	1.097513
C8	H31	1.099464
C9	C12	1.394688
C9	C13	1.391242
C10	H35	1.091775
C10	H34	1.091662
C10	H33	1.089825
C11	H38	1.090655
C11	H37	1.091847
C11	H36	1.091027
C12	H39	1.082405
C12	C15	1.384402
C13	H40	1.081285
C13	C16	1.387878
C14	C18	1.507739
C14	H41	1.092648
C14	H42	1.096546
C15	H43	1.080015
C15	C17	1.385981
C16	H44	1.082761
C16	C17	1.382009
C18	C20	1.394084
C18	C19	1.389495
C19	C21	1.391812
C19	H45	1.083926
C20	H46	1.083238
C20	C22	1.384369
C21	C23	1.385783
C22	C23	1.388513
C22	H47	1.082439
C23	H48	1.082770
C25	C27	1.388630
C25	C26	1.390282
C26	C28	1.387610
C26	H49	1.082664
C27	C29	1.387148
C27	H50	1.083161
C28	C30	1.388658
C28	H51	1.082821
C29	C30	1.388477
C29	H52	1.082573
C30	H53	1.082070

Solvation input


CPCM Dielectric	-0.02436667Eh
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	-3928.11214321	Eh
Nuclear Repulsion	3604.13571919	Eh
Electronic Energy	-7532.24786240	Eh
One Electron Energy	-12605.10293935	Eh
Two Electron Energy	5072.85507694	Eh
Potential Energy	-7846.90344200	Eh
Kinetic Energy	3918.79129879	Eh
Virial Ratio	2.00237850
Dispersion correction	-0.034358698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.10911	58.90820	-1.20091
y	66.14821	-65.05669	1.09153
z	7.14462	-6.06340	1.08122
μ [Debye]			4.95661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11214321	Eh
Final Single Point Energy	-3928.14650191
CPCM Dielectric	-0.02436667	Eh
Nuclear Repulsion	3604.13571919	Eh
Dispersion correction	-0.034358698	Eh

Report data

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