Tralomethrin_CONF18_gas

Title:	Tralomethrin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403618
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_CONF18_gas
Br	3.566105	-2.072610	-0.596608
Br	1.198669	0.082220	-1.861111
Br	0.317041	0.797100	1.066160
Br	3.278802	1.282058	0.167278
O	-1.870178	-2.575850	0.498914
O	-1.994022	-1.822858	2.602883
O	-3.959506	2.562908	1.048065
N	-4.161626	-3.803449	-1.528032
C	0.958867	-3.578123	1.228727
C	0.968469	-2.275022	0.496240
C	0.125183	-2.421419	1.742496
C	2.123916	-1.319332	0.491527
C	2.120380	-3.968911	2.113845
C	0.326878	-4.765614	0.543277
C	-1.342801	-2.250429	1.691678
C	1.767143	0.089981	-0.017650
C	-3.204761	-2.142429	0.246480
C	-3.188988	-0.717468	-0.248501
C	-3.735829	-3.072960	-0.750891
C	-3.585814	0.302744	0.601091
C	-2.692243	-0.425927	-1.513541
C	-3.507592	1.624956	0.176569
C	-2.618284	0.892712	-1.923825
C	-3.025856	1.923878	-1.091361
C	-3.534830	3.860238	0.953926
C	-4.501206	4.853404	0.936810
C	-2.184755	4.186661	0.935425
C	-4.111808	6.184307	0.907096
C	-1.809266	5.519801	0.895296
C	-2.767730	6.523000	0.881026
H	0.416936	-2.295459	-0.437549
H	0.520623	-1.968014	2.644586
H	2.538905	-1.198371	1.495328
H	2.903830	-4.453255	1.531135
H	2.570168	-3.123664	2.634794
H	1.784990	-4.673652	2.875906
H	-0.469271	-4.494034	-0.144354
H	1.086507	-5.300917	-0.027892
H	-0.084861	-5.459194	1.278016
H	-3.817139	-2.227855	1.148817
H	-3.951660	0.085372	1.596536
H	-2.376149	-1.219200	-2.178808
H	-2.243457	1.128619	-2.910500
H	-2.970499	2.947687	-1.435915
H	-5.548064	4.580553	0.954670
H	-1.430644	3.410434	0.951380
H	-4.866915	6.959056	0.898153
H	-0.757508	5.772970	0.881232
H	-2.467538	7.561611	0.853642

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	1.957390
Br2	C16	1.929137
Br3	C16	1.943568
Br4	C16	1.934001
O5	C15	1.344140
O5	C17	1.425724
O6	C15	1.198833
O7	C22	1.357750
O7	C25	1.368312
N8	C19	1.148419
C9	C10	1.494892
C9	C14	1.509764
C9	C13	1.511708
C9	C11	1.515570
C10	H31	1.084697
C10	C11	1.511859
C10	C12	1.499474
C11	C15	1.478782
C11	H32	1.084304
C12	C16	1.540361
C12	H33	1.092915
C13	H35	1.090018
C13	H34	1.089924
C13	H36	1.090818
C14	H39	1.091065
C14	H37	1.086483
C14	H38	1.090788
C17	C18	1.508565
C17	H40	1.093854
C17	C19	1.463786
C18	C20	1.385680
C18	C21	1.389992
C20	C22	1.390893
C20	H41	1.082592
C21	C23	1.382972
C21	H42	1.082487
C22	C24	1.388910
C23	H43	1.081515
C23	C24	1.386512
C24	H44	1.081650
C25	C27	1.389099
C25	C26	1.385841
C26	C28	1.387017
C26	H45	1.081979
C27	C29	1.385592
C27	H46	1.082343
C28	H47	1.081898
C28	C30	1.386340
C29	H48	1.081891
C29	C30	1.387539
C30	H49	1.081470

Total SCF energy

	Value	Units
Total Energy	-11427.11104950	Eh
Nuclear Repulsion	5927.01775253	Eh
Electronic Energy	-17354.12880203	Eh
One Electron Energy	-27684.26658827	Eh
Two Electron Energy	10330.13778624	Eh
Potential Energy	-22834.83963811	Eh
Kinetic Energy	11407.72858861	Eh
Virial Ratio	2.00169906
Dispersion correction	-0.034559527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-95.28717	96.18919	0.90202
y	-3.75899	4.57717	0.81818
z	25.32230	-24.89904	0.42326
μ [Debye]			3.27706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1110495	Eh
Final Single Point Energy	-11427.14560903
Nuclear Repulsion	5927.01775253	Eh
Dispersion correction	-0.034559527	Eh

Report data

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