Tralomethrin_CONF68_gas

Title:	Tralomethrin_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406473
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_CONF68_gas
Br	3.486910	-1.655383	2.203908
Br	2.044808	-3.787319	-0.101302
Br	1.504426	-1.328469	-1.980645
Br	4.426756	-1.978114	-1.078106
O	-1.755231	0.752170	-0.658109
O	-1.909468	-1.130931	0.542787
O	-5.158905	4.289163	1.380871
N	-3.302754	1.840945	-3.375641
C	0.514983	0.188912	2.082384
C	0.973047	-0.905322	1.173188
C	0.088115	0.184785	0.625275
C	2.391532	-1.036793	0.702709
C	1.449598	1.308201	2.477730
C	-0.457734	-0.177136	3.176616
C	-1.281487	-0.168075	0.198924
C	2.581885	-1.978596	-0.498302
C	-3.097367	0.575339	-1.099298
C	-4.086798	1.111605	-0.094005
C	-3.194116	1.288450	-2.374726
C	-4.150652	2.480610	0.140397
C	-4.896820	0.235423	0.610933
C	-5.053955	2.971077	1.072247
C	-5.788718	0.737420	1.547780
C	-5.875893	2.098253	1.777554
C	-4.901343	5.250381	0.441919
C	-4.150499	6.344484	0.843625
C	-5.415769	5.179308	-0.846503
C	-3.915602	7.377485	-0.051132
C	-5.162443	6.213241	-1.734079
C	-4.414491	7.314662	-1.343265
H	0.468178	-1.852253	1.336951
H	0.559385	0.949097	0.017962
H	2.803470	-0.066722	0.413168
H	2.047068	1.026133	3.344740
H	2.135959	1.599992	1.682851
H	0.871930	2.194487	2.743498
H	-1.083969	0.676775	3.439587
H	-1.112434	-1.001363	2.905260
H	0.096419	-0.471846	4.068893
H	-3.301465	-0.482768	-1.290454
H	-3.508651	3.159047	-0.409066
H	-4.826392	-0.829858	0.438276
H	-6.426781	0.061119	2.100365
H	-6.575663	2.496513	2.500266
H	-3.763802	6.384578	1.853407
H	-6.008111	4.328603	-1.158227
H	-3.332950	8.232467	0.265303
H	-5.558588	6.155475	-2.739028
H	-4.224298	8.118475	-2.041241

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	1.958598
Br2	C16	1.928092
Br3	C16	1.944460
Br4	C16	1.933836
O5	C15	1.343797
O5	C17	1.423814
O6	C15	1.199872
O7	C25	1.368177
O7	C22	1.357797
N8	C19	1.148427
C9	C13	1.510831
C9	C11	1.518354
C9	C10	1.494593
C9	C14	1.509143
C10	H31	1.085536
C10	C12	1.500245
C10	C11	1.507198
C11	C15	1.477192
C11	H32	1.084019
C12	C16	1.538068
C12	H33	1.092961
C13	H35	1.089984
C13	H36	1.090796
C13	H34	1.090064
C14	H39	1.090916
C14	H38	1.087022
C14	H37	1.091095
C17	C19	1.464447
C17	H40	1.094435
C17	C18	1.509029
C18	C21	1.385918
C18	C20	1.390394
C20	H41	1.083675
C20	C22	1.387393
C21	C23	1.387503
C21	H42	1.081478
C22	C24	1.390993
C23	C24	1.382846
C23	H43	1.081600
C24	H44	1.081943
C25	C27	1.389142
C25	C26	1.386433
C26	C28	1.386671
C26	H45	1.082036
C27	C29	1.385995
C27	H46	1.082469
C28	H47	1.081947
C28	C30	1.386523
C29	C30	1.387550
C29	H48	1.081753
C30	H49	1.081415

Total SCF energy

	Value	Units
Total Energy	-11427.11488804	Eh
Nuclear Repulsion	5488.10579678	Eh
Electronic Energy	-16915.22068482	Eh
One Electron Energy	-26806.96724477	Eh
Two Electron Energy	9891.74655995	Eh
Potential Energy	-22834.85535459	Eh
Kinetic Energy	11407.74046655	Eh
Virial Ratio	2.00169836
Dispersion correction	-0.029211241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.01757	144.86051	-0.15706
y	119.17624	-118.62901	0.54722
z	27.79128	-26.61101	1.18027
μ [Debye]			3.33078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11488804	Eh
Final Single Point Energy	-11427.14409928
Nuclear Repulsion	5488.10579678	Eh
Dispersion correction	-0.029211241	Eh

Report data

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