Tralomethrin_CONF45_gas

Title:	Tralomethrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406490
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_gas
Br	3.759603	-0.445520	-1.260135
Br	3.012911	-0.044521	2.098917
Br	0.865049	-2.321896	1.845752
Br	3.847106	-2.909627	1.109241
O	-2.499850	-0.715958	0.190835
O	-1.372613	1.208162	0.405048
O	-5.448675	3.526658	-1.847152
N	-4.641746	-2.045892	2.330295
C	0.362046	0.013805	-1.907169
C	1.045772	-0.183482	-0.593533
C	-0.385150	-0.634697	-0.754852
C	2.152801	-1.180421	-0.412821
C	0.663049	-0.898455	-3.074705
C	0.068143	1.430212	-2.336513
C	-1.434230	0.078331	0.003564
C	2.461794	-1.560134	1.043548
C	-3.630011	-0.145576	0.851077
C	-4.612395	0.382458	-0.164721
C	-4.194075	-1.216631	1.674058
C	-4.560609	1.728219	-0.505947
C	-5.510622	-0.470034	-0.793384
C	-5.410315	2.216126	-1.491844
C	-6.362472	0.032831	-1.762817
C	-6.312353	1.369189	-2.121552
C	-4.307732	4.277809	-1.886822
C	-3.108861	3.785997	-2.387707
C	-4.406518	5.594395	-1.461627
C	-2.006765	4.624151	-2.452734
C	-3.298860	6.423620	-1.542850
C	-2.093751	5.942995	-2.032657
H	1.166360	0.726158	-0.013350
H	-0.562836	-1.697129	-0.872773
H	1.935597	-2.112189	-0.940717
H	1.544328	-0.555826	-3.617147
H	0.834401	-1.934679	-2.783397
H	-0.178329	-0.898881	-3.768792
H	0.930714	1.826827	-2.874513
H	-0.786173	1.456015	-3.015884
H	-0.141600	2.095702	-1.503286
H	-3.313674	0.659058	1.521272
H	-3.859128	2.387250	-0.009655
H	-5.557810	-1.516816	-0.522284
H	-7.070204	-0.624072	-2.249983
H	-6.973083	1.766271	-2.880694
H	-3.031927	2.760956	-2.726930
H	-5.349269	5.961863	-1.078312
H	-1.073299	4.239986	-2.842740
H	-3.379879	7.451255	-1.214434
H	-1.229842	6.591013	-2.088716

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	1.959549
Br2	C16	1.927334
Br3	C16	1.942526
Br4	C16	1.935080
O5	C17	1.427767
O5	C15	1.342204
O6	C15	1.200627
O7	C25	1.366584
O7	C22	1.358385
N8	C19	1.148360
C9	C10	1.494002
C9	C14	1.508948
C9	C13	1.511940
C9	C11	1.518780
C10	H31	1.085633
C10	C12	1.500686
C10	C11	1.509025
C11	H32	1.083623
C11	C15	1.477895
C12	C16	1.536447
C12	H33	1.092723
C13	H34	1.090087
C13	H36	1.090722
C13	H35	1.089946
C14	H38	1.091818
C14	H37	1.091227
C14	H39	1.086801
C17	C18	1.508557
C17	H40	1.093922
C17	C19	1.463771
C18	C20	1.389313
C18	C21	1.388802
C20	C22	1.389981
C20	H41	1.082914
C21	H42	1.082347
C21	C23	1.385035
C22	C24	1.388347
C23	C24	1.384578
C23	H43	1.081544
C24	H44	1.081913
C25	C26	1.389265
C25	C27	1.387065
C26	C28	1.386126
C26	H45	1.082451
C27	C29	1.386044
C27	H46	1.082009
C28	H47	1.082149
C28	C30	1.386860
C29	H48	1.081876
C29	C30	1.386795
C30	H49	1.081392

Total SCF energy

	Value	Units
Total Energy	-11427.11430728	Eh
Nuclear Repulsion	5587.39160518	Eh
Electronic Energy	-17014.50591246	Eh
One Electron Energy	-27005.05773360	Eh
Two Electron Energy	9990.55182114	Eh
Potential Energy	-22834.85384516	Eh
Kinetic Energy	11407.73953788	Eh
Virial Ratio	2.00169839
Dispersion correction	-0.030946912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.43334	140.57487	0.14153
y	79.61128	-78.94888	0.66239
z	-66.86385	65.24563	-1.61822
μ [Debye]			4.45898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11430728	Eh
Final Single Point Energy	-11427.14525419
Nuclear Repulsion	5587.39160518	Eh
Dispersion correction	-0.030946912	Eh

Report data

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