Tralomethrin_CONF52_octanol

Title:	Tralomethrin_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414477
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_CONF52_octanol
Br	3.554967	-1.136636	-1.538520
Br	3.189792	0.828444	1.264623
Br	1.163933	-1.258152	2.449173
Br	4.062976	-2.161165	1.712647
O	-2.544269	-1.014195	0.550150
O	-1.537725	0.913479	0.024492
O	-5.508105	3.042962	-2.133910
N	-4.976076	-1.909712	2.586120
C	0.078417	-1.026373	-1.879944
C	0.905412	-0.616328	-0.702654
C	-0.476040	-1.174799	-0.472148
C	2.104417	-1.390389	-0.238869
C	0.339869	-2.324553	-2.604736
C	-0.416146	0.068367	-2.793869
C	-1.534495	-0.289810	0.044207
C	2.604351	-1.009809	1.165337
C	-3.708214	-0.301273	0.965232
C	-4.557385	0.070333	-0.225507
C	-4.412352	-1.213911	1.867517
C	-4.663329	1.404810	-0.585028
C	-5.164869	-0.920138	-0.990195
C	-5.362755	1.746793	-1.735902
C	-5.884041	-0.560723	-2.118178
C	-5.977354	0.768907	-2.503464
C	-4.461993	3.918364	-2.007122
C	-3.148001	3.547848	-2.269719
C	-4.773754	5.223311	-1.654283
C	-2.143637	4.498753	-2.161424
C	-3.759874	6.166379	-1.564389
C	-2.441488	5.808506	-1.809735
H	0.988092	0.459392	-0.582634
H	-0.542011	-2.202473	-0.132426
H	1.895339	-2.463585	-0.227845
H	1.098906	-2.194825	-3.376904
H	0.661671	-3.131266	-1.946262
H	-0.574574	-2.659515	-3.097511
H	0.286741	0.193868	-3.619296
H	-1.386050	-0.190473	-3.222448
H	-0.508749	1.033277	-2.299753
H	-3.442080	0.589039	1.543703
H	-4.194701	2.167249	0.024631
H	-5.084184	-1.964061	-0.712567
H	-6.366735	-1.323121	-2.715142
H	-6.525791	1.047533	-3.394519
H	-2.901474	2.533344	-2.558004
H	-5.802469	5.497614	-1.456143
H	-1.119861	4.208625	-2.360550
H	-4.005569	7.184729	-1.291953
H	-1.652320	6.544454	-1.729849

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	1.964072
Br2	C16	1.931780
Br3	C16	1.945434
Br4	C16	1.937203
O5	C17	1.426646
O5	C15	1.341773
O6	C15	1.203455
O7	C22	1.363668
O7	C25	1.369947
N8	C19	1.148179
C9	C11	1.520310
C9	C13	1.509620
C9	C14	1.509406
C9	C10	1.496018
C10	H31	1.085548
C10	C11	1.507791
C10	C12	1.500627
C11	H32	1.084379
C11	C15	1.473145
C12	C16	1.538366
C12	H33	1.093428
C13	H35	1.089922
C13	H36	1.091436
C13	H34	1.090509
C14	H39	1.088015
C14	H37	1.091389
C14	H38	1.091509
C17	C18	1.508987
C17	H40	1.094583
C17	C19	1.463843
C18	C20	1.386113
C18	C21	1.390977
C20	C22	1.389482
C20	H41	1.082871
C21	C23	1.385183
C21	H42	1.083219
C22	C24	1.386775
C23	C24	1.387468
C23	H43	1.081947
C24	H44	1.082772
C25	C26	1.390257
C25	C27	1.387291
C26	C28	1.387334
C26	H45	1.083098
C27	H46	1.082939
C27	C29	1.387592
C28	H47	1.082563
C28	C30	1.388472
C29	H48	1.082416
C29	C30	1.387952
C30	H49	1.082029

Solvation input


CPCM Dielectric	-0.03033962Eh
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	-11427.14555082	Eh
Nuclear Repulsion	5592.85070665	Eh
Electronic Energy	-17019.99625748	Eh
One Electron Energy	-27016.04316805	Eh
Two Electron Energy	9996.04691058	Eh
Potential Energy	-22834.81436094	Eh
Kinetic Energy	11407.66881012	Eh
Virial Ratio	2.00170734
Dispersion correction	-0.030839759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-147.75992	148.03403	0.27410
y	49.22563	-49.26466	-0.03904
z	-67.30265	65.47372	-1.82893
μ [Debye]			4.70175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14555082	Eh
Final Single Point Energy	-11427.17639058
CPCM Dielectric	-0.03033962	Eh
Nuclear Repulsion	5592.85070665	Eh
Dispersion correction	-0.030839759	Eh

Report data

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