Tralomethrin_CONF110_octanol

Title:	Tralomethrin_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443660
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_CONF110_octanol
Br	3.849603	-2.503793	1.562596
Br	2.888267	-2.753856	-1.739259
Br	1.455674	0.029788	-1.511439
Br	4.516126	-0.197803	-0.911349
O	-2.124769	-0.249175	0.648301
O	-1.606809	-2.299882	-0.066408
O	-3.953476	4.417171	0.793027
N	-2.995904	-0.206884	-2.611446
C	0.480073	-2.003432	2.347540
C	1.133011	-1.958834	1.002722
C	-0.050186	-1.065247	1.276715
C	2.481638	-1.346304	0.761420
C	1.105736	-1.325772	3.542292
C	-0.274610	-3.258471	2.708018
C	-1.307865	-1.310541	0.549975
C	2.818829	-1.111416	-0.722077
C	-3.373696	-0.325388	-0.023849
C	-4.227748	0.832259	0.426686
C	-3.150125	-0.270086	-1.474943
C	-3.728825	2.128175	0.378614
C	-5.517773	0.590094	0.875292
C	-4.524720	3.181178	0.804175
C	-6.305951	1.655194	1.288455
C	-5.817790	2.950752	1.264782
C	-4.724966	5.535623	0.610185
C	-5.628205	5.632479	-0.440824
C	-4.525924	6.599318	1.477004
C	-6.342300	6.809137	-0.611503
C	-5.237928	7.775501	1.286221
C	-6.151583	7.883697	0.247540
H	0.915450	-2.825368	0.386194
H	0.155334	-0.018255	1.470457
H	2.571108	-0.384047	1.272208
H	1.640570	-0.410046	3.289904
H	0.328827	-1.055798	4.259670
H	1.801698	-1.995752	4.047884
H	0.397387	-3.957145	3.209323
H	-1.091012	-3.033575	3.396636
H	-0.692732	-3.772681	1.844980
H	-3.884089	-1.267747	0.196513
H	-2.727263	2.330539	0.016814
H	-5.905622	-0.420036	0.906774
H	-7.310569	1.473919	1.646890
H	-6.440400	3.766212	1.609683
H	-5.771977	4.804993	-1.124701
H	-3.816018	6.508633	2.289709
H	-7.047295	6.886567	-1.429169
H	-5.080078	8.606876	1.961073
H	-6.709172	8.799994	0.105169

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	1.962904
Br2	C16	1.933155
Br3	C16	1.945156
Br4	C16	1.936835
O5	C15	1.342944
O5	C17	1.420357
O6	C15	1.203367
O7	C25	1.370972
O7	C22	1.361662
N8	C19	1.148659
C9	C13	1.509341
C9	C14	1.508182
C9	C10	1.495611
C9	C11	1.519221
C10	C12	1.500738
C10	H31	1.085505
C10	C11	1.507821
C11	H32	1.084420
C11	C15	1.473118
C12	H33	1.093091
C12	C16	1.539361
C13	H35	1.091377
C13	H34	1.090092
C13	H36	1.090348
C14	H39	1.088151
C14	H37	1.091344
C14	H38	1.091460
C17	C19	1.469257
C17	C18	1.507492
C17	H40	1.094121
C18	C21	1.387103
C18	C20	1.389472
C20	C22	1.386855
C20	H41	1.083963
C21	C23	1.387936
C21	H42	1.082488
C22	C24	1.391864
C23	C24	1.384678
C23	H43	1.081940
C24	H44	1.082393
C25	C27	1.386521
C25	C26	1.389187
C26	C28	1.386934
C26	H45	1.083093
C27	H46	1.082903
C27	C29	1.388076
C28	C30	1.388887
C28	H47	1.082401
C29	C30	1.387563
C29	H48	1.082371
C30	H49	1.082024

Solvation input


CPCM Dielectric	-0.03289286Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14655634	Eh
Nuclear Repulsion	5432.62215686	Eh
Electronic Energy	-16859.76871320	Eh
One Electron Energy	-26696.88129730	Eh
Two Electron Energy	9837.11258410	Eh
Potential Energy	-22834.81162536	Eh
Kinetic Energy	11407.66506903	Eh
Virial Ratio	2.00170775
Dispersion correction	-0.028248509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-162.45279	160.84114	-1.61165
y	74.96255	-73.82218	1.14037
z	52.21603	-49.20305	3.01297
μ [Debye]			9.15607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14655634	Eh
Final Single Point Energy	-11427.17480485
CPCM Dielectric	-0.03289286	Eh
Nuclear Repulsion	5432.62215686	Eh
Dispersion correction	-0.028248509	Eh

Report data

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