Tralomethrin_CONF44_octanol

Title:	Tralomethrin_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443633
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_CONF44_octanol
Br	3.787173	0.440253	0.747894
Br	2.794388	-2.872173	0.971233
Br	0.822603	-2.406495	-1.417215
Br	3.881273	-1.852759	-1.800509
O	-2.531071	-0.279769	-0.251793
O	-1.667291	-0.978817	1.696322
O	-5.254388	3.923162	-0.049927
N	-4.530574	-2.368365	-1.894210
C	0.422712	1.305362	1.041404
C	1.003137	-0.044555	0.771053
C	-0.339073	0.310990	0.178314
C	2.179180	-0.259466	-0.134796
C	0.922810	2.529890	0.312614
C	-0.007962	1.595411	2.456870
C	-1.542152	-0.389743	0.656788
C	2.417606	-1.724861	-0.537765
C	-3.804375	-0.799332	0.066746
C	-4.826962	0.303014	0.264765
C	-4.199509	-1.668171	-1.045681
C	-4.511610	1.627773	0.005960
C	-6.096576	-0.051641	0.705878
C	-5.479762	2.605350	0.214785
C	-7.055042	0.932088	0.884037
C	-6.752114	2.264372	0.648298
C	-4.018239	4.479078	0.144933
C	-3.565905	5.367429	-0.820061
C	-3.267531	4.229308	1.287755
C	-2.349944	6.011141	-0.639999
C	-2.050428	4.874831	1.449993
C	-1.584284	5.763827	0.490389
H	0.961374	-0.714790	1.624216
H	-0.358965	0.568557	-0.874659
H	2.071596	0.319521	-1.056160
H	1.782103	2.963657	0.825367
H	1.209020	2.332030	-0.720484
H	0.138058	3.288155	0.288887
H	0.827146	2.035499	3.004827
H	-0.829159	2.313953	2.472338
H	-0.322154	0.708979	3.002951
H	-3.763868	-1.423304	0.965811
H	-3.530352	1.904371	-0.355906
H	-6.337070	-1.088396	0.908700
H	-8.046460	0.663047	1.223512
H	-7.497147	3.035546	0.797504
H	-4.166119	5.557696	-1.701037
H	-3.624067	3.546767	2.049387
H	-2.000923	6.705682	-1.393216
H	-1.464856	4.683450	2.339953
H	-0.633221	6.261769	0.625806

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	1.963260
Br2	C16	1.932709
Br3	C16	1.944760
Br4	C16	1.937318
O5	C17	1.411636
O5	C15	1.347433
O6	C15	1.201374
O7	C25	1.369335
O7	C22	1.362899
N8	C19	1.148859
C9	C14	1.507698
C9	C13	1.510199
C9	C11	1.521189
C9	C10	1.494075
C10	C11	1.509728
C10	H31	1.085747
C10	C12	1.499942
C11	C15	1.472197
C11	H32	1.084200
C12	C16	1.538380
C12	H33	1.093486
C13	H34	1.090621
C13	H36	1.091496
C13	H35	1.090118
C14	H39	1.087512
C14	H37	1.091485
C14	H38	1.091287
C17	C18	1.516596
C17	C19	1.465778
C17	H40	1.095125
C18	C21	1.390065
C18	C20	1.386151
C20	H41	1.081814
C20	C22	1.391612
C21	H42	1.083437
C21	C23	1.384962
C22	C24	1.386751
C23	C24	1.386477
C23	H43	1.081913
C24	H44	1.082611
C25	C27	1.389960
C25	C26	1.387439
C26	C28	1.387569
C26	H45	1.082856
C27	H46	1.083081
C27	C29	1.387213
C28	H47	1.082376
C28	C30	1.387507
C29	H48	1.082382
C29	C30	1.388684
C30	H49	1.082037

Solvation input


CPCM Dielectric	-0.03000068Eh
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	-11427.14389351	Eh
Nuclear Repulsion	5610.87285934	Eh
Electronic Energy	-17038.01675285	Eh
One Electron Energy	-27051.60757208	Eh
Two Electron Energy	10013.59081924	Eh
Potential Energy	-22834.80586694	Eh
Kinetic Energy	11407.66197344	Eh
Virial Ratio	2.00170779
Dispersion correction	-0.031622690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.43740	138.54869	0.11129
y	102.83927	-100.53445	2.30482
z	26.82745	-25.87727	0.95018
μ [Debye]			6.34301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14389351	Eh
Final Single Point Energy	-11427.1755162
CPCM Dielectric	-0.03000068	Eh
Nuclear Repulsion	5610.87285934	Eh
Dispersion correction	-0.031622690	Eh

Report data

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