Tralomethrin_CONF16_octanol

Title:	Tralomethrin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403540
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF16_octanol
Br	2.964697	0.407863	-1.391375
Br	0.640440	1.636683	0.830006
Br	0.890827	-0.999866	2.525533
Br	3.434991	0.743850	1.986417
O	-1.858665	-2.116017	-0.198403
O	-1.285909	-4.168464	0.454079
O	-3.580120	2.496587	-0.580313
N	-4.070289	-4.198006	-1.657980
C	0.869164	-2.377155	-1.730573
C	0.825950	-1.306261	-0.685805
C	0.414336	-2.708790	-0.318472
C	2.055422	-0.714864	-0.059924
C	2.171175	-3.009662	-2.158926
C	-0.135271	-2.279897	-2.853549
C	-0.967900	-3.090408	0.023341
C	1.774408	0.121667	1.201522
C	-3.221507	-2.391660	0.037832
C	-4.016856	-1.113241	-0.144048
C	-3.687450	-3.414771	-0.910651
C	-3.375581	0.108168	-0.286514
C	-5.405317	-1.183163	-0.138162
C	-4.136086	1.258547	-0.465382
C	-6.147890	-0.024794	-0.296649
C	-5.521585	1.198675	-0.474224
C	-2.372414	2.703447	-1.188754
C	-1.932902	1.962784	-2.279344
C	-1.614527	3.761561	-0.701920
C	-0.713295	2.278040	-2.862915
C	-0.408680	4.077686	-1.311751
C	0.052268	3.332521	-2.387920
H	0.020074	-0.595753	-0.833624
H	1.135849	-3.298029	0.237422
H	2.767973	-1.497911	0.214037
H	2.629792	-2.440847	-2.968243
H	2.897680	-3.094077	-1.350698
H	1.985355	-4.018859	-2.530756
H	-0.421064	-3.272474	-3.206546
H	-1.043028	-1.745957	-2.577893
H	0.308740	-1.745647	-3.695335
H	-3.370961	-2.782957	1.050435
H	-2.297350	0.172976	-0.260118
H	-5.911394	-2.132930	-0.014095
H	-7.228522	-0.075823	-0.294863
H	-6.101497	2.102363	-0.612160
H	-2.524724	1.150049	-2.680812
H	-1.974445	4.338083	0.141430
H	-0.366491	1.691937	-3.704226
H	0.176188	4.905059	-0.930837
H	1.002653	3.567250	-2.847897

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	C12	1.964703
Br2	C16	1.928518
Br3	C16	1.947192
Br4	C16	1.939254
O5	C17	1.410363
O5	C15	1.338682
O6	C15	1.203690
O7	C22	1.362002
O7	C25	1.368044
N8	C19	1.148270
C9	C10	1.496737
C9	C11	1.520158
C9	C14	1.509776
C9	C13	1.509564
C10	C11	1.507132
C10	H31	1.084485
C10	C12	1.501026
C11	H32	1.084805
C11	C15	1.474125
C12	C16	1.539480
C12	H33	1.093593
C13	H36	1.091451
C13	H34	1.090355
C13	H35	1.090031
C14	H39	1.091408
C14	H37	1.091556
C14	H38	1.088623
C17	H40	1.095817
C17	C19	1.470877
C17	C18	1.516580
C18	C21	1.390233
C18	C20	1.386856
C20	H41	1.080499
C20	C22	1.390587
C21	C23	1.385046
C21	H42	1.083312
C22	C24	1.386820
C23	C24	1.385881
C23	H43	1.081838
C24	H44	1.082579
C25	C27	1.389606
C25	C26	1.389654
C26	C28	1.388302
C26	H45	1.082575
C27	H46	1.083124
C27	C29	1.387766
C28	C30	1.386952
C28	H47	1.082402
C29	H48	1.082457
C29	C30	1.387762
C30	H49	1.081623

Solvation input


CPCM Dielectric	-0.03084139Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14137090	Eh
Nuclear Repulsion	6026.77308237	Eh
Electronic Energy	-17453.91445327	Eh
One Electron Energy	-27883.13896507	Eh
Two Electron Energy	10429.22451180	Eh
Potential Energy	-22834.78194029	Eh
Kinetic Energy	11407.64056939	Eh
Virial Ratio	2.00170945
Dispersion correction	-0.036498639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-90.23984	90.89952	0.65968
y	-25.47051	26.62902	1.15851
z	-61.31899	61.20188	-0.11712
μ [Debye]			3.40168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1413709	Eh
Final Single Point Energy	-11427.17786954
CPCM Dielectric	-0.03084139	Eh
Nuclear Repulsion	6026.77308237	Eh
Dispersion correction	-0.036498639	Eh

Report data

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