Halfenprox_CONF261_octanol

Title:	Halfenprox_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418884
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_CONF261_octanol
Br	2.176581	-3.783295	-1.537549
F	3.298412	-2.141518	0.255026
F	3.858053	-1.694454	-1.769235
O	-3.583539	1.017449	0.538796
O	1.926749	-1.049586	-1.120183
O	0.611726	3.691393	-0.248392
C	-3.448417	-1.361384	0.766883
C	-4.229781	-0.178864	0.187858
C	-1.998119	-1.291341	0.301050
C	-4.088256	-2.648113	0.233583
C	-3.575068	-1.348606	2.290917
C	-1.703120	-1.125693	-1.054953
C	-0.923965	-1.395840	1.178989
C	-4.051075	2.154524	-0.136807
C	-0.399387	-1.064885	-1.513166
C	0.394072	-1.338490	0.740959
C	0.642724	-1.175485	-0.607815
C	-3.019461	3.244934	-0.052028
C	-1.665813	2.935957	-0.140816
C	-3.411264	4.575273	0.060273
C	-0.724870	3.954756	-0.104983
C	-2.460994	5.585339	0.078967
C	-1.109535	5.282304	0.006950
C	2.830253	-2.021576	-0.995088
C	1.238786	2.796883	0.569315
C	2.414377	2.238886	0.079950
C	0.788891	2.483080	1.846918
C	3.147389	1.373760	0.876922
C	1.530710	1.607957	2.628949
C	2.709652	1.050527	2.154459
H	-4.306653	-0.266656	-0.904691
H	-5.259074	-0.204063	0.574014
H	-5.138793	-2.709001	0.527154
H	-4.044638	-2.706260	-0.855260
H	-3.582539	-3.528165	0.633510
H	-3.122354	-0.466667	2.745811
H	-3.118037	-2.229978	2.743476
H	-4.629972	-1.357705	2.571073
H	-2.499506	-1.040289	-1.783896
H	-1.090405	-1.519448	2.239982
H	-4.238956	1.922837	-1.195428
H	-5.005360	2.505323	0.278308
H	-0.193445	-0.929510	-2.567473
H	1.194377	-1.406203	1.464045
H	-1.342259	1.906853	-0.245590
H	-4.463382	4.822968	0.133649
H	-2.772663	6.618146	0.166281
H	-0.361573	6.064789	0.032825
H	2.754205	2.491020	-0.917061
H	-0.120960	2.915594	2.242886
H	4.063889	0.946864	0.490053
H	1.178082	1.365117	3.623357
H	3.280202	0.370147	2.772909

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	1.955813
F2	C24	1.340278
F3	C24	1.327662
O4	C8	1.404262
O4	C14	1.402843
O5	C17	1.388197
O5	C24	1.332941
O6	C25	1.364550
O6	C21	1.369823
C7	C11	1.529341
C7	C10	1.532800
C7	C9	1.524884
C7	C8	1.531063
C8	H32	1.099634
C8	H31	1.098763
C9	C12	1.397572
C9	C13	1.391224
C10	H33	1.092483
C10	H34	1.091267
C10	H35	1.090955
C11	H38	1.091509
C11	H36	1.090731
C11	H37	1.091102
C12	H39	1.082997
C12	C15	1.383249
C13	C16	1.390101
C13	H40	1.081058
C14	C18	1.503466
C14	H41	1.099844
C14	H42	1.098199
C15	C17	1.384878
C15	H43	1.082729
C16	C17	1.381155
C16	H44	1.080706
C18	C19	1.391299
C18	C20	1.391374
C19	H45	1.083845
C19	C21	1.387303
C20	C22	1.386938
C20	H46	1.083369
C21	C23	1.386679
C22	C23	1.386888
C22	H47	1.082336
C23	H48	1.082774
C25	C26	1.390271
C25	C27	1.390377
C26	C28	1.385970
C26	H49	1.083091
C27	H50	1.082445
C27	C29	1.388419
C28	H51	1.082534
C28	C30	1.388594
C29	H52	1.082666
C29	C30	1.387722
C30	H53	1.082093

Solvation input


CPCM Dielectric	-0.02411775Eh
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	-3928.11576191	Eh
Nuclear Repulsion	3578.51625787	Eh
Electronic Energy	-7506.63201978	Eh
One Electron Energy	-12554.88647900	Eh
Two Electron Energy	5048.25445922	Eh
Potential Energy	-7846.90140633	Eh
Kinetic Energy	3918.78564442	Eh
Virial Ratio	2.00238087
Dispersion correction	-0.032798585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.94931	64.53736	-2.41196
y	51.69753	-51.89096	-0.19343
z	30.33926	-30.07513	0.26413
μ [Debye]			6.18693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11576191	Eh
Final Single Point Energy	-3928.14856049
CPCM Dielectric	-0.02411775	Eh
Nuclear Repulsion	3578.51625787	Eh
Dispersion correction	-0.032798585	Eh

Report data

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