Tralomethrin_CONF65_octanol

Title:	Tralomethrin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464716
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_CONF65_octanol
Br	3.656475	-0.776704	1.984583
Br	2.269667	-3.629295	0.654063
Br	1.353482	-2.000255	-1.863071
Br	4.388354	-2.104607	-1.098533
O	-1.951919	0.491781	-0.952662
O	-1.901578	-0.988516	0.721230
O	-4.722605	4.377297	1.115463
N	-3.915613	1.015320	-3.558605
C	0.582618	0.807505	1.526465
C	1.026877	-0.519348	0.995119
C	0.048170	0.303318	0.195772
C	2.413499	-0.742180	0.464715
C	1.476120	2.022198	1.442273
C	-0.291628	0.807177	2.756784
C	-1.343398	-0.159799	0.051267
C	2.595200	-2.023668	-0.367060
C	-3.338661	0.231371	-1.134571
C	-4.191224	0.975713	-0.134865
C	-3.640566	0.675386	-2.496953
C	-4.039317	2.352122	-0.005043
C	-5.108472	0.284935	0.641322
C	-4.836202	3.037419	0.899868
C	-5.891723	0.984046	1.549663
C	-5.764852	2.356025	1.679233
C	-4.404274	5.233648	0.094937
C	-4.979328	5.130216	-1.166008
C	-3.526516	6.266397	0.391798
C	-4.657441	6.070410	-2.134177
C	-3.224031	7.206401	-0.583051
C	-3.782162	7.110319	-1.850131
H	0.596795	-1.369605	1.515902
H	0.436629	0.834694	-0.665831
H	2.726604	0.095242	-0.164077
H	2.132583	2.082987	2.310804
H	2.097115	2.045818	0.546978
H	0.864196	2.925668	1.429264
H	0.334963	0.895641	3.645816
H	-0.974479	1.658671	2.747558
H	-0.882438	-0.099512	2.866827
H	-3.550521	-0.841468	-1.088939
H	-3.309346	2.880980	-0.607182
H	-5.214370	-0.787181	0.537472
H	-6.611696	0.455630	2.160361
H	-6.379192	2.902800	2.383558
H	-5.675357	4.333276	-1.396725
H	-3.090757	6.336694	1.380668
H	-5.104548	5.990313	-3.116685
H	-2.541781	8.013341	-0.348439
H	-3.539971	7.841688	-2.609890

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	1.963716
Br2	C16	1.930467
Br3	C16	1.944341
Br4	C16	1.938300
O5	C15	1.342657
O5	C17	1.422659
O6	C15	1.202991
O7	C25	1.369724
O7	C22	1.361858
N8	C19	1.148177
C9	C11	1.520060
C9	C13	1.510269
C9	C14	1.509301
C9	C10	1.496741
C10	C11	1.507847
C10	H31	1.085874
C10	C12	1.501234
C11	H32	1.084260
C11	C15	1.473710
C12	C16	1.538531
C12	H33	1.093019
C13	H34	1.090406
C13	H36	1.091274
C13	H35	1.089838
C14	H37	1.091247
C14	H38	1.091519
C14	H39	1.087773
C17	H40	1.094509
C17	C18	1.510073
C17	C19	1.464370
C18	C20	1.390838
C18	C21	1.385996
C20	H41	1.084029
C20	C22	1.386911
C21	H42	1.082327
C21	C23	1.388280
C22	C24	1.390719
C23	C24	1.383911
C23	H43	1.081913
C24	H44	1.082797
C25	C26	1.389737
C25	C27	1.387500
C26	C28	1.387417
C26	H45	1.082959
C27	H46	1.082909
C27	C29	1.387601
C28	C30	1.388599
C28	H47	1.082424
C29	C30	1.387888
C29	H48	1.082432
C30	H49	1.082031

Solvation input


CPCM Dielectric	-0.03016235Eh
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	-11427.14596596	Eh
Nuclear Repulsion	5502.05457602	Eh
Electronic Energy	-16929.20054198	Eh
One Electron Energy	-26834.79583457	Eh
Two Electron Energy	9905.59529259	Eh
Potential Energy	-22834.81183856	Eh
Kinetic Energy	11407.66587259	Eh
Virial Ratio	2.00170763
Dispersion correction	-0.029395793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.59281	142.59003	-0.00277
y	123.13008	-122.05519	1.07489
z	13.34204	-12.28484	1.05719
μ [Debye]			3.83218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14596596	Eh
Final Single Point Energy	-11427.17536175
CPCM Dielectric	-0.03016235	Eh
Nuclear Repulsion	5502.05457602	Eh
Dispersion correction	-0.029395793	Eh

Report data

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