Tralomethrin_CONF29_gas

Title:	Tralomethrin_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443718
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_CONF29_gas
Br	3.057808	0.860852	-0.753086
Br	0.745603	1.108777	1.834475
Br	1.053148	-1.979491	2.317787
Br	3.566068	-0.134888	2.468294
O	-1.817391	-1.766132	-0.721550
O	-1.316629	-3.934309	-0.531267
O	-3.908993	2.722062	-1.503885
N	-4.229484	-3.180108	-2.643310
C	0.957593	-1.593713	-2.118177
C	0.914457	-0.972545	-0.757581
C	0.440980	-2.394106	-0.936525
C	2.147569	-0.681474	0.044301
C	2.263371	-2.082626	-2.702445
C	0.026117	-1.039558	-3.169204
C	-0.964351	-2.804699	-0.715117
C	1.895872	-0.414775	1.536845
C	-3.193720	-2.038285	-0.528617
C	-3.888240	-0.723995	-0.270205
C	-3.755568	-2.691415	-1.718175
C	-3.565010	0.382146	-1.045222
C	-4.845325	-0.630401	0.726044
C	-4.184032	1.597198	-0.795441
C	-5.484083	0.583257	0.943676
C	-5.153458	1.698987	0.197609
C	-2.709052	2.827630	-2.156841
C	-2.724202	3.068442	-3.520609
C	-1.507558	2.735003	-1.465226
C	-1.522533	3.220743	-4.198299
C	-0.314260	2.879638	-2.153886
C	-0.316872	3.120737	-3.521574
H	0.131226	-0.230954	-0.640920
H	1.117574	-3.177677	-0.614481
H	2.861978	-1.506685	-0.012855
H	2.796416	-1.268649	-3.193942
H	2.932770	-2.518934	-1.961119
H	2.068381	-2.854001	-3.448397
H	-0.879854	-0.605005	-2.755376
H	0.532778	-0.248681	-3.723602
H	-0.263184	-1.815180	-3.879497
H	-3.338744	-2.714648	0.319717
H	-2.832698	0.299149	-1.837037
H	-5.094296	-1.492410	1.331492
H	-6.235272	0.664117	1.717543
H	-5.635314	2.650942	0.376742
H	-3.669763	3.138715	-4.041835
H	-1.504390	2.550556	-0.398329
H	-1.533621	3.411085	-5.263261
H	0.620920	2.802762	-1.615431
H	0.617576	3.235550	-4.054006

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	1.960390
Br2	C16	1.932075
Br3	C16	1.941234
Br4	C16	1.932741
O5	C15	1.344002
O5	C17	1.416182
O6	C15	1.197464
O7	C22	1.357519
O7	C25	1.370166
N8	C19	1.148604
C9	C14	1.509766
C9	C13	1.511774
C9	C10	1.496306
C9	C11	1.517834
C10	C12	1.499434
C10	C11	1.508985
C10	H31	1.084905
C11	C15	1.480731
C11	H32	1.084193
C12	C16	1.536934
C12	H33	1.092987
C13	H35	1.089965
C13	H36	1.090635
C13	H34	1.090076
C14	H39	1.090780
C14	H38	1.090664
C14	H37	1.086680
C17	C18	1.508805
C17	H40	1.094609
C17	C19	1.468775
C18	C21	1.384660
C18	C20	1.388768
C20	H41	1.081730
C20	C22	1.386337
C21	C23	1.388647
C21	H42	1.082411
C22	C24	1.391509
C23	H43	1.081524
C23	C24	1.382310
C24	H44	1.081893
C25	C26	1.384949
C25	C27	1.389424
C26	H45	1.081989
C26	C28	1.387973
C27	H46	1.082728
C27	C29	1.385327
C28	H47	1.081895
C28	C30	1.386209
C29	H48	1.081853
C29	C30	1.388779
C30	H49	1.081600

Total SCF energy

	Value	Units
Total Energy	-11427.11130307	Eh
Nuclear Repulsion	5911.26385678	Eh
Electronic Energy	-17338.37515985	Eh
One Electron Energy	-27652.19025271	Eh
Two Electron Energy	10313.81509286	Eh
Potential Energy	-22834.84350127	Eh
Kinetic Energy	11407.73219821	Eh
Virial Ratio	2.00169877
Dispersion correction	-0.035192746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-92.90563	93.71567	0.81004
y	-0.00596	0.99220	0.98625
z	-85.75491	86.07056	0.31565
μ [Debye]			3.34175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11130307	Eh
Final Single Point Energy	-11427.14649581
Nuclear Repulsion	5911.26385678	Eh
Dispersion correction	-0.035192746	Eh

Report data

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