Tralomethrin_CONF41_octanol

Title:	Tralomethrin_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414487
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_CONF41_octanol
Br	3.678152	-0.855565	-1.379838
Br	3.019696	0.582208	1.703686
Br	0.898303	-1.657334	2.259223
Br	3.864492	-2.442466	1.647779
O	-2.529412	-0.965314	0.277621
O	-1.520879	1.019588	0.052857
O	-5.506716	3.248253	-1.905893
N	-4.706834	-2.136770	2.451364
C	0.241347	-0.563911	-2.024359
C	0.960505	-0.413042	-0.723563
C	-0.444281	-0.968583	-0.730456
C	2.097903	-1.296098	-0.301712
C	0.564974	-1.701176	-2.962725
C	-0.155488	0.699760	-2.747928
C	-1.518503	-0.173236	-0.110041
C	2.456367	-1.193246	1.191039
C	-3.661332	-0.333031	0.878250
C	-4.626414	0.144218	-0.177846
C	-4.247539	-1.352060	1.750250
C	-4.644672	1.494091	-0.499880
C	-5.426304	-0.757451	-0.871227
C	-5.445108	1.934863	-1.545886
C	-6.249024	-0.296008	-1.886299
C	-6.253607	1.045335	-2.238518
C	-4.373552	4.018486	-1.894674
C	-3.140877	3.534733	-2.318950
C	-4.515867	5.338677	-1.492292
C	-2.045719	4.386438	-2.323245
C	-3.413874	6.181637	-1.514864
C	-2.173958	5.709657	-1.922404
H	1.041198	0.616681	-0.389620
H	-0.546052	-2.040315	-0.602187
H	1.874406	-2.346021	-0.511102
H	-0.306987	-1.930918	-3.577553
H	1.378549	-1.427403	-3.635154
H	0.846397	-2.620575	-2.449280
H	-0.311514	1.545043	-2.081571
H	0.634153	0.978136	-3.447932
H	-1.068788	0.544648	-3.325280
H	-3.351204	0.498730	1.518063
H	-4.032957	2.191712	0.057777
H	-5.418184	-1.812051	-0.624083
H	-6.883295	-0.989453	-2.422501
H	-6.882459	1.402047	-3.044553
H	-3.026070	2.508992	-2.646858
H	-5.483163	5.702741	-1.169054
H	-1.085514	4.008034	-2.650592
H	-3.528010	7.211964	-1.203420
H	-1.315002	6.367623	-1.930455

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	1.963062
Br2	C16	1.931938
Br3	C16	1.945240
Br4	C16	1.937002
O5	C17	1.428909
O5	C15	1.341494
O6	C15	1.203898
O7	C22	1.363229
O7	C25	1.370199
N8	C19	1.148165
C9	C14	1.509270
C9	C10	1.493995
C9	C13	1.509515
C9	C11	1.519220
C10	H31	1.085522
C10	C11	1.510661
C10	C12	1.500473
C11	H32	1.084168
C11	C15	1.473582
C12	C16	1.538629
C12	H33	1.093679
C13	H36	1.090009
C13	H34	1.091380
C13	H35	1.090420
C14	H37	1.087602
C14	H38	1.091344
C14	H39	1.091564
C17	C18	1.508141
C17	H40	1.094242
C17	C19	1.463709
C18	C20	1.387875
C18	C21	1.390542
C20	C22	1.388923
C20	H41	1.082521
C21	C23	1.385702
C21	H42	1.083202
C22	C24	1.387325
C23	C24	1.386824
C23	H43	1.081979
C24	H44	1.082770
C25	C26	1.390509
C25	C27	1.387469
C26	C28	1.387368
C26	H45	1.082981
C27	H46	1.082907
C27	C29	1.387617
C28	H47	1.082746
C28	C30	1.388534
C29	H48	1.082404
C29	C30	1.387893
C30	H49	1.082030

Solvation input


CPCM Dielectric	-0.02978793Eh
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	-11427.14523264	Eh
Nuclear Repulsion	5608.03063942	Eh
Electronic Energy	-17035.17587206	Eh
One Electron Energy	-27046.44444129	Eh
Two Electron Energy	10011.26856924	Eh
Potential Energy	-22834.81118264	Eh
Kinetic Energy	11407.66595000	Eh
Virial Ratio	2.00170756
Dispersion correction	-0.031114944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.12418	142.31844	0.19425
y	59.77883	-59.54371	0.23512
z	-70.77100	68.75172	-2.01927
μ [Debye]			5.19080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14523264	Eh
Final Single Point Energy	-11427.17634758
CPCM Dielectric	-0.02978793	Eh
Nuclear Repulsion	5608.03063942	Eh
Dispersion correction	-0.031114944	Eh

Report data

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