Tralomethrin_CONF14_octanol

Title:	Tralomethrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443649
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_CONF14_octanol
Br	3.881577	-1.086648	0.189412
Br	1.747792	1.582383	0.493623
Br	-0.434751	-0.295850	1.728416
Br	2.373927	-0.039958	3.112839
O	-2.229084	-2.724804	-0.793593
O	-1.359537	-1.168172	-2.139746
O	-3.785970	2.688405	-0.592298
N	-4.269009	-2.105630	-3.495219
C	1.333102	-2.753062	-1.546927
C	1.229931	-1.513691	-0.718504
C	0.073385	-2.488495	-0.744757
C	1.968348	-1.305249	0.570514
C	2.146546	-3.936650	-1.080956
C	1.341002	-2.581350	-3.045559
C	-1.203960	-2.037671	-1.322464
C	1.472651	-0.105292	1.398182
C	-3.549955	-2.229311	-0.986748
C	-3.755967	-0.948368	-0.213710
C	-3.907334	-2.134264	-2.405552
C	-3.736678	0.295962	-0.823985
C	-3.881793	-1.050015	1.169273
C	-3.801616	1.441153	-0.039147
C	-3.976530	0.100138	1.935946
C	-3.922681	1.351520	1.338470
C	-2.913761	2.976930	-1.607941
C	-1.637901	2.429604	-1.676343
C	-3.340853	3.894653	-2.557419
C	-0.796264	2.799960	-2.715007
C	-2.482297	4.266302	-3.581587
C	-1.210510	3.717309	-3.670511
H	1.080065	-0.612075	-1.304926
H	-0.034770	-3.127503	0.124513
H	1.891085	-2.190720	1.206753
H	1.746307	-4.852350	-1.519593
H	3.184620	-3.845315	-1.401828
H	2.137590	-4.068945	0.001110
H	2.369740	-2.477365	-3.394671
H	0.911711	-3.456066	-3.537024
H	0.792805	-1.703209	-3.379642
H	-4.189513	-3.010523	-0.568828
H	-3.661942	0.383675	-1.900652
H	-3.907685	-2.022600	1.645186
H	-4.081422	0.025385	3.010315
H	-3.976506	2.252133	1.936729
H	-1.295799	1.722259	-0.932051
H	-4.335958	4.316469	-2.491005
H	0.193791	2.366202	-2.773962
H	-2.817148	4.983603	-4.319719
H	-0.547010	4.002062	-4.476309

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	1.963026
Br2	C16	1.934471
Br3	C16	1.945135
Br4	C16	1.938199
O5	C17	1.423911
O5	C15	1.342660
O6	C15	1.203405
O7	C25	1.369498
O7	C22	1.364499
N8	C19	1.148479
C9	C14	1.508458
C9	C11	1.516694
C9	C13	1.509868
C9	C10	1.494312
C10	H31	1.085938
C10	C12	1.500092
C10	C11	1.512789
C11	C15	1.472616
C11	H32	1.084278
C12	C16	1.539690
C12	H33	1.093082
C13	H36	1.090160
C13	H34	1.091375
C13	H35	1.090366
C14	H39	1.087779
C14	H38	1.091310
C14	H37	1.091327
C17	H40	1.092696
C17	C19	1.466205
C17	C18	1.510246
C18	C21	1.392410
C18	C20	1.386061
C20	H41	1.082816
C20	C22	1.389838
C21	H42	1.083091
C21	C23	1.385502
C22	C24	1.385828
C23	H43	1.082062
C23	C24	1.387744
C24	H44	1.082550
C25	C27	1.387851
C25	C26	1.389987
C26	H45	1.082285
C26	C28	1.387206
C27	H46	1.082854
C27	C29	1.387141
C28	C30	1.387846
C28	H47	1.082511
C29	C30	1.388072
C29	H48	1.082351
C30	H49	1.081955

Solvation input


CPCM Dielectric	-0.03225906Eh
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	-11427.14267884	Eh
Nuclear Repulsion	5992.14082189	Eh
Electronic Energy	-17419.28350073	Eh
One Electron Energy	-27815.43093314	Eh
Two Electron Energy	10396.14743241	Eh
Potential Energy	-22834.78934570	Eh
Kinetic Energy	11407.64666686	Eh
Virial Ratio	2.00170903
Dispersion correction	-0.035532380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.12674	84.65623	0.52949
y	-13.43649	11.86676	-1.56973
z	-72.68806	74.52037	1.83231
μ [Debye]			6.27869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14267884	Eh
Final Single Point Energy	-11427.17821122
CPCM Dielectric	-0.03225906	Eh
Nuclear Repulsion	5992.14082189	Eh
Dispersion correction	-0.035532380	Eh

Report data

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