Tralomethrin_CONF84_octanol

Title:	Tralomethrin_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443598
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_CONF84_octanol
Br	3.922960	-1.530826	-1.035015
Br	3.192989	0.098743	1.929444
Br	0.890395	-1.961366	2.464746
Br	3.818394	-2.980680	2.065196
O	-2.438821	-1.051066	0.000204
O	-1.150647	0.772845	0.072467
O	-5.164078	4.079729	-0.954220
N	-5.406027	-1.983853	1.073718
C	0.548256	-1.089380	-1.899270
C	1.210707	-0.883486	-0.573294
C	-0.226893	-1.329517	-0.615427
C	2.257580	-1.812330	-0.034728
C	0.827734	-2.322370	-2.723349
C	0.271933	0.134196	-2.736234
C	-1.273727	-0.402592	-0.150643
C	2.533820	-1.658360	1.469882
C	-3.550774	-0.267711	0.411184
C	-4.054153	0.651603	-0.677506
C	-4.581035	-1.241666	0.778290
C	-4.350965	1.967443	-0.360970
C	-4.211420	0.184591	-1.976950
C	-4.827893	2.819862	-1.347350
C	-4.674183	1.052243	-2.954131
C	-4.990243	2.368652	-2.650972
C	-4.947061	5.148522	-1.783163
C	-3.752141	5.314634	-2.472355
C	-5.948669	6.105210	-1.858150
C	-3.570469	6.452771	-3.244602
C	-5.748342	7.243519	-2.626102
C	-4.563308	7.420426	-3.326031
H	1.357862	0.160645	-0.315597
H	-0.431517	-2.375037	-0.413371
H	1.977626	-2.855667	-0.206378
H	1.694553	-2.170753	-3.367405
H	1.006622	-3.212643	-2.120482
H	-0.027316	-2.538053	-3.366385
H	0.137915	1.037953	-2.145090
H	1.107770	0.309891	-3.415431
H	-0.624173	-0.008671	-3.343119
H	-3.312266	0.309038	1.311593
H	-4.214945	2.335926	0.648859
H	-3.980045	-0.842090	-2.231439
H	-4.802545	0.698608	-3.968677
H	-5.364002	3.026096	-3.425703
H	-2.965215	4.573371	-2.405655
H	-6.873411	5.962056	-1.313148
H	-2.639539	6.584435	-3.781008
H	-6.529082	7.991359	-2.680394
H	-4.412040	8.306950	-3.927719

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	1.962985
Br2	C16	1.932126
Br3	C16	1.944843
Br4	C16	1.937281
O5	C15	1.341908
O5	C17	1.420911
O6	C15	1.202738
O7	C22	1.361924
O7	C25	1.369876
N8	C19	1.148360
C9	C10	1.496478
C9	C14	1.507979
C9	C13	1.509132
C9	C11	1.518807
C10	H31	1.085482
C10	C11	1.505793
C10	C12	1.499582
C11	H32	1.084348
C11	C15	1.473457
C12	C16	1.537487
C12	H33	1.093796
C13	H35	1.089970
C13	H36	1.091387
C13	H34	1.090491
C14	H37	1.088204
C14	H38	1.091238
C14	H39	1.091662
C17	H40	1.095565
C17	C19	1.464511
C17	C18	1.511216
C18	C20	1.385542
C18	C21	1.389744
C20	C22	1.388173
C20	H41	1.083529
C21	H42	1.082762
C21	C23	1.386309
C22	C24	1.389021
C23	C24	1.387347
C23	H43	1.082053
C24	H44	1.082653
C25	C26	1.389393
C25	C27	1.387117
C26	H45	1.083131
C26	C28	1.387345
C27	C29	1.387670
C27	H46	1.082898
C28	C30	1.388782
C28	H47	1.082450
C29	C30	1.387625
C29	H48	1.082482
C30	H49	1.082051

Solvation input


CPCM Dielectric	-0.03159949Eh
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	-11427.14557357	Eh
Nuclear Repulsion	5450.92466751	Eh
Electronic Energy	-16878.07024108	Eh
One Electron Energy	-26732.41718650	Eh
Two Electron Energy	9854.34694542	Eh
Potential Energy	-22834.82841688	Eh
Kinetic Energy	11407.68284331	Eh
Virial Ratio	2.00170611
Dispersion correction	-0.029191577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-146.50685	146.97095	0.46410
y	84.31140	-83.82608	0.48532
z	-87.84513	85.71339	-2.13175
μ [Debye]			5.68094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14557357	Eh
Final Single Point Energy	-11427.17476515
CPCM Dielectric	-0.03159949	Eh
Nuclear Repulsion	5450.92466751	Eh
Dispersion correction	-0.029191577	Eh

Report data

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