Tralomethrin_CONF1_octanol

Title:	Tralomethrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464663
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_CONF1_octanol
Br	3.726364	-1.130213	-0.796133
Br	1.063692	1.102738	-1.118074
Br	0.201160	0.403902	1.819037
Br	3.069599	1.510792	1.273875
O	-1.607942	-2.429101	-0.520318
O	-1.960346	-3.305281	1.500776
O	-3.263188	2.268336	0.806168
N	-3.299427	-2.001562	-3.313593
C	1.296149	-3.535878	0.032080
C	1.160864	-2.049998	-0.091576
C	0.263236	-2.795164	0.862539
C	2.185706	-1.082517	0.422362
C	2.430461	-4.149555	0.816979
C	0.882456	-4.370641	-1.154533
C	-1.197941	-2.884079	0.670296
C	1.680265	0.365225	0.555240
C	-3.009929	-2.398082	-0.747506
C	-3.690186	-1.286563	0.017786
C	-3.153981	-2.181062	-2.188772
C	-3.130549	-0.013798	0.008273
C	-4.859150	-1.547348	0.714170
C	-3.761726	1.007499	0.703690
C	-5.480844	-0.514935	1.402910
C	-4.940821	0.758887	1.399863
C	-2.459721	2.826321	-0.151969
C	-2.675502	2.651245	-1.512859
C	-1.449031	3.662042	0.303345
C	-1.851861	3.308497	-2.416679
C	-0.648103	4.326925	-0.611340
C	-0.839637	4.148759	-1.974254
H	0.693562	-1.736805	-1.018497
H	0.514999	-2.750224	1.916370
H	2.565852	-1.386983	1.401109
H	2.715754	-3.566461	1.692859
H	2.139387	-5.139170	1.173511
H	3.314929	-4.272625	0.190744
H	0.530347	-5.352149	-0.832274
H	0.099253	-3.910712	-1.754096
H	1.742277	-4.526057	-1.808407
H	-3.473904	-3.361023	-0.509830
H	-2.213342	0.172831	-0.535942
H	-5.280428	-2.544382	0.721752
H	-6.394048	-0.704935	1.951090
H	-5.423223	1.563194	1.940921
H	-3.475924	2.018904	-1.875968
H	-1.297815	3.793533	1.367269
H	-2.017181	3.168289	-3.477267
H	0.138278	4.978350	-0.252663
H	-0.206581	4.661683	-2.686432

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	1.964849
Br2	C16	1.929784
Br3	C16	1.945875
Br4	C16	1.938816
O5	C15	1.338905
O5	C17	1.420614
O6	C15	1.203482
O7	C22	1.359688
O7	C25	1.369282
N8	C19	1.148302
C9	C10	1.497141
C9	C14	1.508649
C9	C11	1.518298
C9	C13	1.509745
C10	H31	1.084271
C10	C11	1.507098
C10	C12	1.500151
C11	C15	1.476449
C11	H32	1.084419
C12	H33	1.093232
C12	C16	1.539183
C13	H36	1.090688
C13	H35	1.091411
C13	H34	1.090209
C14	H38	1.088309
C14	H37	1.091416
C14	H39	1.091328
C17	C18	1.511256
C17	C19	1.464615
C17	H40	1.094997
C18	C21	1.385437
C18	C20	1.390401
C20	H41	1.082714
C20	C22	1.387457
C21	H42	1.082409
C21	C23	1.388072
C22	C24	1.391664
C23	H43	1.081916
C23	C24	1.383567
C24	H44	1.082758
C25	C27	1.388249
C25	C26	1.388969
C26	H45	1.082764
C26	C28	1.388256
C27	H46	1.082631
C27	C29	1.385714
C28	H47	1.082514
C28	C30	1.387940
C29	H48	1.082312
C29	C30	1.387791
C30	H49	1.082150

Solvation input


CPCM Dielectric	-0.02991261Eh
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	-11427.14223023	Eh
Nuclear Repulsion	6076.19467862	Eh
Electronic Energy	-17503.33690884	Eh
One Electron Energy	-27983.45689208	Eh
Two Electron Energy	10480.11998323	Eh
Potential Energy	-22834.79140839	Eh
Kinetic Energy	11407.64917816	Eh
Virial Ratio	2.00170877
Dispersion correction	-0.036559234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.20807	87.67825	0.47019
y	-35.91604	35.11389	-0.80215
z	-12.06486	12.98424	0.91938
μ [Debye]			3.32362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14223023	Eh
Final Single Point Energy	-11427.17878946
CPCM Dielectric	-0.02991261	Eh
Nuclear Repulsion	6076.19467862	Eh
Dispersion correction	-0.036559234	Eh

Report data

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