Tralomethrin_CONF79_water

Title:	Tralomethrin_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464795
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF79_water
Br	3.616197	-2.378743	-1.109017
Br	3.581576	0.642436	0.559342
Br	1.349079	-0.461982	2.466837
Br	4.084364	-1.946553	2.277977
O	-2.369508	-0.626123	0.539607
O	-1.113851	0.789463	-0.651774
O	-5.063161	3.005696	-3.153188
N	-4.920091	-0.387292	2.617140
C	0.174888	-1.970185	-1.568876
C	1.080814	-1.209793	-0.654487
C	-0.350457	-1.445134	-0.242734
C	2.184794	-1.857407	0.128198
C	0.256669	-3.472810	-1.681449
C	-0.214772	-1.302815	-2.864597
C	-1.273791	-0.301265	-0.164989
C	2.769453	-0.972786	1.241779
C	-3.379036	0.373879	0.648817
C	-4.190964	0.504409	-0.617457
C	-4.229821	-0.066031	1.755303
C	-4.243891	1.730548	-1.264947
C	-4.861575	-0.601545	-1.125939
C	-4.994642	1.849839	-2.428485
C	-5.597543	-0.467488	-2.292541
C	-5.673462	0.753650	-2.944001
C	-4.897484	4.223131	-2.533850
C	-5.660499	4.582178	-1.430386
C	-3.987561	5.107725	-3.091319
C	-5.498135	5.845437	-0.880758
C	-3.843848	6.373102	-2.538079
C	-4.592384	6.744361	-1.429926
H	1.299802	-0.203891	-0.998528
H	-0.528439	-2.218226	0.496477
H	1.838266	-2.783580	0.594601
H	0.991904	-3.763109	-2.432192
H	0.516284	-3.963362	-0.743762
H	-0.709972	-3.868916	-1.995869
H	-0.194793	-0.216643	-2.812476
H	0.481070	-1.603600	-3.649030
H	-1.214884	-1.611294	-3.172852
H	-2.949056	1.339742	0.931241
H	-3.699903	2.575044	-0.860499
H	-4.819316	-1.556915	-0.617738
H	-6.128630	-1.319039	-2.695894
H	-6.254223	0.857811	-3.851479
H	-6.377120	3.890441	-1.005287
H	-3.403485	4.811597	-3.953384
H	-6.090439	6.129294	-0.020922
H	-3.137216	7.066360	-2.974978
H	-4.474752	7.729397	-0.998709

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	1.962500
Br2	C16	1.932409
Br3	C16	1.944004
Br4	C16	1.936729
O5	C15	1.342603
O5	C17	1.425159
O6	C15	1.205084
O7	C25	1.375927
O7	C22	1.365978
N8	C19	1.149976
C9	C11	1.519973
C9	C13	1.509054
C9	C10	1.494993
C9	C14	1.508678
C10	C11	1.507801
C10	H31	1.085430
C10	C12	1.500257
C11	C15	1.472082
C11	H32	1.084335
C12	H33	1.093348
C12	C16	1.537675
C13	H34	1.090165
C13	H36	1.090942
C13	H35	1.089632
C14	H37	1.087605
C14	H39	1.091057
C14	H38	1.090873
C17	C19	1.463444
C17	C18	1.509873
C17	H40	1.094321
C18	C21	1.389751
C18	C20	1.387610
C20	H41	1.082901
C20	C22	1.389848
C21	H42	1.082952
C21	C23	1.385850
C22	C24	1.388591
C23	C24	1.386125
C23	H43	1.081613
C24	H44	1.082427
C25	C26	1.388791
C25	C27	1.386087
C26	C28	1.387183
C26	H45	1.082938
C27	C29	1.388491
C27	H46	1.082586
C28	C30	1.389257
C28	H47	1.081997
C29	H48	1.082043
C29	C30	1.387855
C30	H49	1.081703

Solvation input


CPCM Dielectric	-0.03606424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.13014983	Eh
Nuclear Repulsion	5490.57594698	Eh
Electronic Energy	-16917.70609681	Eh
One Electron Energy	-26811.99555183	Eh
Two Electron Energy	9894.28945503	Eh
Potential Energy	-22834.78096379	Eh
Kinetic Energy	11407.65081396	Eh
Virial Ratio	2.00170757
Dispersion correction	-0.029129916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.77983	158.64154	-0.13829
y	49.66747	-50.11467	-0.44720
z	-68.52474	67.30933	-1.21541
μ [Debye]			3.31051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13014983	Eh
Final Single Point Energy	-11427.15927974
CPCM Dielectric	-0.03606424	Eh
Nuclear Repulsion	5490.57594698	Eh
Dispersion correction	-0.029129916	Eh

Report data

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