Tralomethrin_CONF58_gas

Title:	Tralomethrin_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443695
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_CONF58_gas
Br	3.425421	-1.530907	-1.405918
Br	3.097149	1.097136	0.821683
Br	1.335957	-0.742285	2.661415
Br	4.248161	-1.608077	1.927156
O	-2.607377	-1.074724	0.864232
O	-1.586398	0.692910	-0.054150
O	-5.557978	2.765338	-2.319473
N	-5.224087	-1.614098	2.801990
C	-0.047135	-1.712775	-1.468800
C	0.821367	-0.940764	-0.525020
C	-0.511601	-1.446627	-0.047610
C	2.097714	-1.497974	0.033646
C	0.252537	-3.156921	-1.796183
C	-0.656183	-0.962756	-2.628897
C	-1.585195	-0.471000	0.235929
C	2.663693	-0.733315	1.242762
C	-3.765588	-0.278910	1.094666
C	-4.531876	-0.023729	-0.180819
C	-4.571456	-1.036759	2.054102
C	-4.685919	1.278600	-0.627564
C	-5.043150	-1.089481	-0.909921
C	-5.346850	1.519255	-1.825805
C	-5.714916	-0.836196	-2.094373
C	-5.862985	0.459881	-2.560419
C	-4.692158	3.789916	-2.054027
C	-3.312393	3.630694	-2.095618
C	-5.252049	5.032576	-1.797617
C	-2.498400	4.729438	-1.867305
C	-4.425285	6.124645	-1.584928
C	-3.046608	5.978189	-1.613253
H	0.852187	0.125554	-0.725275
H	-0.522062	-2.320963	0.593711
H	1.971446	-2.537143	0.348125
H	-0.665302	-3.664780	-2.095776
H	0.958715	-3.228989	-2.623316
H	0.666214	-3.715532	-0.956568
H	0.020742	-1.001887	-3.483343
H	-1.601264	-1.417659	-2.930259
H	-0.844883	0.084674	-2.405532
H	-3.490634	0.673255	1.560221
H	-4.275301	2.097516	-0.051392
H	-4.928424	-2.105638	-0.554736
H	-6.124669	-1.656887	-2.667491
H	-6.380436	0.659609	-3.489375
H	-2.871037	2.662500	-2.294412
H	-6.328690	5.137408	-1.772722
H	-1.424325	4.602980	-1.892681
H	-4.864895	7.093418	-1.388193
H	-2.403613	6.830148	-1.439498

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	1.958631
Br2	C16	1.927626
Br3	C16	1.943075
Br4	C16	1.934979
O5	C17	1.424034
O5	C15	1.343169
O6	C15	1.199514
O7	C25	1.367430
O7	C22	1.356837
N8	C19	1.148296
C9	C13	1.510808
C9	C11	1.518665
C9	C10	1.497003
C9	C14	1.509733
C10	H31	1.085397
C10	C11	1.503536
C10	C12	1.500551
C11	H32	1.084373
C11	C15	1.478123
C12	H33	1.093029
C12	C16	1.538505
C13	H36	1.090013
C13	H35	1.089968
C13	H34	1.090919
C14	H37	1.090796
C14	H39	1.087478
C14	H38	1.091299
C17	C18	1.509694
C17	H40	1.094970
C17	C19	1.464335
C18	C20	1.385414
C18	C21	1.388819
C20	H41	1.082222
C20	C22	1.389434
C21	C23	1.385045
C21	H42	1.082540
C22	C24	1.388642
C23	C24	1.385258
C23	H43	1.081617
C24	H44	1.081945
C25	C27	1.386877
C25	C26	1.389544
C26	C28	1.386344
C26	H45	1.082457
C27	C29	1.386142
C27	H46	1.082019
C28	H47	1.081791
C28	C30	1.387247
C29	C30	1.386723
C29	H48	1.081889
C30	H49	1.081419

Total SCF energy

	Value	Units
Total Energy	-11427.11363560	Eh
Nuclear Repulsion	5571.71401087	Eh
Electronic Energy	-16998.82764647	Eh
One Electron Energy	-26973.78548364	Eh
Two Electron Energy	9974.95783717	Eh
Potential Energy	-22834.85833538	Eh
Kinetic Energy	11407.74469978	Eh
Virial Ratio	2.00169788
Dispersion correction	-0.030233636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-152.85585	153.20446	0.34861
y	34.31574	-34.28301	0.03273
z	-62.14033	60.89340	-1.24693
μ [Debye]			3.29204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1136356	Eh
Final Single Point Energy	-11427.14386924
Nuclear Repulsion	5571.71401087	Eh
Dispersion correction	-0.030233636	Eh

Report data

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