Tralomethrin_CONF45_octanol

Title:	Tralomethrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406418
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_CONF45_octanol
Br	3.776910	-0.569448	-1.275061
Br	3.098649	-0.121162	2.088104
Br	0.847878	-2.294471	1.891625
Br	3.788176	-3.028730	1.106461
O	-2.483566	-0.678114	0.194976
O	-1.324772	1.223395	0.432720
O	-5.489121	3.532561	-1.844275
N	-4.609080	-1.984960	2.365461
C	0.384600	0.013075	-1.900182
C	1.074365	-0.203692	-0.591871
C	-0.367715	-0.626850	-0.744642
C	2.144879	-1.239105	-0.412329
C	0.645682	-0.901994	-3.073237
C	0.109523	1.436456	-2.318934
C	-1.401877	0.096506	0.017103
C	2.461440	-1.616978	1.044203
C	-3.612325	-0.102350	0.854600
C	-4.601758	0.401020	-0.165726
C	-4.162591	-1.167366	1.694066
C	-4.590024	1.751430	-0.491011
C	-5.457046	-0.475916	-0.822557
C	-5.429712	2.216439	-1.495628
C	-6.308660	0.008601	-1.802522
C	-6.292810	1.349933	-2.151416
C	-4.350557	4.292560	-1.888615
C	-3.150140	3.804728	-2.392020
C	-4.458521	5.608943	-1.463597
C	-2.051064	4.649338	-2.455186
C	-3.353833	6.444579	-1.544696
C	-2.145004	5.968721	-2.033021
H	1.223406	0.704869	-0.016604
H	-0.560835	-1.685381	-0.874749
H	1.885683	-2.164136	-0.933312
H	1.510008	-0.563993	-3.645805
H	0.816430	-1.939200	-2.784865
H	-0.215938	-0.894816	-3.742870
H	0.931221	1.792228	-2.943062
H	-0.805037	1.495315	-2.912128
H	0.018438	2.122343	-1.480272
H	-3.306680	0.708022	1.522450
H	-3.931481	2.430237	0.036917
H	-5.470464	-1.529603	-0.572774
H	-6.984068	-0.666543	-2.311006
H	-6.949848	1.726704	-2.925157
H	-3.065402	2.782080	-2.738550
H	-5.401557	5.975592	-1.077728
H	-1.115736	4.270387	-2.847377
H	-3.440881	7.472132	-1.215848
H	-1.283882	6.621499	-2.088559

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	1.963739
Br2	C16	1.932157
Br3	C16	1.944403
Br4	C16	1.938336
O5	C17	1.428532
O5	C15	1.342284
O6	C15	1.203562
O7	C25	1.369632
O7	C22	1.362814
N8	C19	1.148296
C9	C10	1.494805
C9	C14	1.508984
C9	C13	1.510488
C9	C11	1.520117
C10	H31	1.085647
C10	C12	1.500105
C10	C11	1.510628
C11	H32	1.083841
C11	C15	1.474107
C12	C16	1.537688
C12	H33	1.092835
C13	H34	1.090476
C13	H36	1.091260
C13	H35	1.090004
C14	H38	1.091679
C14	H37	1.091466
C14	H39	1.087240
C17	C18	1.507788
C17	H40	1.093684
C17	C19	1.463474
C18	C20	1.389084
C18	C21	1.389950
C20	C22	1.389448
C20	H41	1.083128
C21	H42	1.082972
C21	C23	1.385761
C22	C24	1.387742
C23	C24	1.386055
C23	H43	1.081920
C24	H44	1.082742
C25	C26	1.390107
C25	C27	1.387502
C26	C28	1.387560
C26	H45	1.083085
C27	C29	1.387516
C27	H46	1.082887
C28	H47	1.082708
C28	C30	1.388459
C29	H48	1.082397
C29	C30	1.387865
C30	H49	1.082005

Solvation input


CPCM Dielectric	-0.02955672Eh
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	-11427.14512185	Eh
Nuclear Repulsion	5577.13228026	Eh
Electronic Energy	-17004.27740211	Eh
One Electron Energy	-26984.54170247	Eh
Two Electron Energy	9980.26430036	Eh
Potential Energy	-22834.80864070	Eh
Kinetic Energy	11407.66351885	Eh
Virial Ratio	2.00170776
Dispersion correction	-0.030843722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.65683	140.74443	0.08760
y	81.80801	-81.20654	0.60147
z	-67.02924	64.79336	-2.23588
μ [Debye]			5.88942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14512185	Eh
Final Single Point Energy	-11427.17596558
CPCM Dielectric	-0.02955672	Eh
Nuclear Repulsion	5577.13228026	Eh
Dispersion correction	-0.030843722	Eh

Report data

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