Tralomethrin_CONF89_gas

Title:	Tralomethrin_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406459
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_CONF89_gas
Br	3.719739	-1.362978	-1.463371
Br	3.288753	0.863388	1.163628
Br	1.169162	-1.088368	2.404502
Br	4.074617	-2.101370	1.859262
O	-2.442944	-0.712684	0.314856
O	-1.279257	1.073034	-0.370939
O	-5.197650	3.115820	-2.916694
N	-4.890380	-1.114327	2.491552
C	0.275776	-1.165258	-1.966366
C	1.071047	-0.668474	-0.801544
C	-0.348726	-1.120630	-0.583123
C	2.214085	-1.441623	-0.212463
C	0.504006	-2.549457	-2.527664
C	-0.110917	-0.160046	-3.023821
C	-1.366418	-0.113920	-0.219179
C	2.668758	-0.961398	1.175461
C	-3.550314	0.128888	0.624925
C	-4.395322	0.391029	-0.597828
C	-4.297910	-0.578553	1.666480
C	-4.394482	1.663074	-1.154990
C	-5.122501	-0.638184	-1.178505
C	-5.142724	1.908538	-2.300012
C	-5.860201	-0.380787	-2.323678
C	-5.876103	0.882988	-2.886454
C	-4.582900	4.192731	-2.330208
C	-5.237494	4.900452	-1.333530
C	-3.324900	4.574124	-2.766806
C	-4.619838	6.007047	-0.771286
C	-2.718065	5.685309	-2.199954
C	-3.360776	6.401347	-1.201239
H	1.206128	0.408489	-0.787601
H	-0.499549	-2.091995	-0.126057
H	1.964361	-2.501094	-0.113795
H	1.307997	-2.541779	-3.263595
H	0.756567	-3.289046	-1.767867
H	-0.401692	-2.898743	-3.025307
H	-0.242132	0.843869	-2.628027
H	0.669293	-0.118755	-3.785139
H	-1.040612	-0.453034	-3.514231
H	-3.204140	1.076751	1.048638
H	-3.800003	2.445533	-0.702300
H	-5.126151	-1.627419	-0.738962
H	-6.437082	-1.172951	-2.781665
H	-6.455352	1.086538	-3.777431
H	-6.221465	4.588558	-1.007549
H	-2.830461	4.005867	-3.543753
H	-5.127063	6.564318	0.004926
H	-1.736451	5.988159	-2.538975
H	-2.883319	7.266146	-0.760931

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	1.959069
Br2	C16	1.927272
Br3	C16	1.943052
Br4	C16	1.934828
O5	C15	1.342617
O5	C17	1.425010
O6	C15	1.199787
O7	C22	1.356777
O7	C25	1.371722
N8	C19	1.148398
C9	C11	1.518340
C9	C13	1.511010
C9	C10	1.495346
C9	C14	1.509369
C10	H31	1.085491
C10	C11	1.505958
C10	C12	1.500437
C11	H32	1.084070
C11	C15	1.477030
C12	C16	1.537425
C12	H33	1.092967
C13	H35	1.089986
C13	H36	1.090843
C13	H34	1.089979
C14	H37	1.087067
C14	H38	1.090888
C14	H39	1.091181
C17	C19	1.464312
C17	H40	1.094447
C17	C18	1.509265
C18	C20	1.388715
C18	C21	1.387535
C20	C22	1.389674
C20	H41	1.081931
C21	H42	1.082496
C21	C23	1.386317
C22	C24	1.390508
C23	C24	1.383509
C23	H43	1.081697
C24	H44	1.082036
C25	C27	1.385151
C25	C26	1.386625
C26	C28	1.386423
C26	H45	1.082470
C27	C29	1.387192
C27	H46	1.082143
C28	C30	1.387649
C28	H47	1.081819
C29	H48	1.081767
C29	C30	1.386802
C30	H49	1.081533

Total SCF energy

	Value	Units
Total Energy	-11427.11466903	Eh
Nuclear Repulsion	5543.24385077	Eh
Electronic Energy	-16970.35851980	Eh
One Electron Energy	-26917.20043390	Eh
Two Electron Energy	9946.84191411	Eh
Potential Energy	-22834.86609638	Eh
Kinetic Energy	11407.75142735	Eh
Virial Ratio	2.00169738
Dispersion correction	-0.029467772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-150.50658	150.66166	0.15508
y	53.30590	-52.96468	0.34122
z	-70.09836	68.73236	-1.36600
μ [Debye]			3.60043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11466903	Eh
Final Single Point Energy	-11427.1441368
Nuclear Repulsion	5543.24385077	Eh
Dispersion correction	-0.029467772	Eh

Report data

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