Tralomethrin_CONF96_gas

Title:	Tralomethrin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403561
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_CONF96_gas
Br	3.563166	-1.216810	1.968300
Br	2.061057	-3.607739	-0.075660
Br	1.320428	-1.319770	-2.093511
Br	4.309455	-1.790212	-1.314802
O	-2.072001	0.437635	-0.652393
O	-1.944413	-1.214835	0.851147
O	-5.739264	4.048451	0.816319
N	-3.877482	0.790883	-3.400353
C	0.494141	0.456105	1.907248
C	0.953019	-0.702741	1.083162
C	-0.077319	0.241626	0.516136
C	2.333863	-0.789473	0.503465
C	1.364358	1.682163	2.062023
C	-0.318663	0.158173	3.143360
C	-1.441900	-0.279672	0.291010
C	2.500318	-1.815066	-0.631027
C	-3.423243	0.075367	-0.929556
C	-4.372372	0.741159	0.035792
C	-3.665727	0.484964	-2.314089
C	-4.598351	2.109818	-0.055217
C	-4.976655	-0.009081	1.033206
C	-5.436593	2.725269	0.863226
C	-5.821411	0.616971	1.938406
C	-6.050160	1.978682	1.863414
C	-4.841641	4.934076	0.284614
C	-5.288471	5.800096	-0.700194
C	-3.535767	5.005071	0.752792
C	-4.419387	6.749754	-1.217255
C	-2.674820	5.950777	0.220057
C	-3.111259	6.825857	-0.764802
H	0.548710	-1.656858	1.406324
H	0.253057	0.961522	-0.223552
H	2.662134	0.175193	0.108538
H	1.923963	1.933493	1.161000
H	0.744721	2.546801	2.303700
H	2.081384	1.549239	2.872450
H	0.353435	0.023138	3.991967
H	-0.986983	0.988513	3.377083
H	-0.921089	-0.741235	3.049763
H	-3.545088	-1.010817	-0.877998
H	-4.136627	2.688070	-0.846896
H	-4.782437	-1.070019	1.110642
H	-6.298230	0.038433	2.718006
H	-6.705345	2.472709	2.568678
H	-6.309216	5.729714	-1.051858
H	-3.196519	4.330923	1.528894
H	-4.768514	7.427734	-1.984529
H	-1.657506	6.007700	0.584040
H	-2.435615	7.564032	-1.174923

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	1.959476
Br2	C16	1.927449
Br3	C16	1.943275
Br4	C16	1.934203
O5	C15	1.342224
O5	C17	1.426153
O6	C15	1.200334
O7	C25	1.368491
O7	C22	1.358168
N8	C19	1.148214
C9	C14	1.509101
C9	C13	1.511440
C9	C11	1.519131
C9	C10	1.494192
C10	H31	1.085467
C10	C12	1.500100
C10	C11	1.508292
C11	H32	1.083761
C11	C15	1.478010
C12	C16	1.538382
C12	H33	1.092845
C13	H34	1.090031
C13	H35	1.090851
C13	H36	1.090223
C14	H38	1.091212
C14	H37	1.090910
C14	H39	1.086560
C17	C19	1.464070
C17	H40	1.094212
C17	C18	1.508649
C18	C21	1.386670
C18	C20	1.390171
C20	H41	1.083660
C20	C22	1.387432
C21	C23	1.387422
C21	H42	1.081345
C22	C24	1.390767
C23	C24	1.382826
C23	H43	1.081591
C24	H44	1.082002
C25	C27	1.389078
C25	C26	1.385458
C26	H45	1.081916
C26	C28	1.387267
C27	C29	1.385423
C27	H46	1.082543
C28	H47	1.081784
C28	C30	1.386255
C29	C30	1.387873
C29	H48	1.081967
C30	H49	1.081479

Total SCF energy

	Value	Units
Total Energy	-11427.11460278	Eh
Nuclear Repulsion	5531.65760282	Eh
Electronic Energy	-16958.77220560	Eh
One Electron Energy	-26893.82482103	Eh
Two Electron Energy	9935.05261543	Eh
Potential Energy	-22834.85650143	Eh
Kinetic Energy	11407.74189866	Eh
Virial Ratio	2.00169821
Dispersion correction	-0.029370869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.29591	140.48381	0.18790
y	110.79202	-109.92688	0.86513
z	33.04012	-31.70240	1.33772
μ [Debye]			4.07740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11460278	Eh
Final Single Point Energy	-11427.14397364
Nuclear Repulsion	5531.65760282	Eh
Dispersion correction	-0.029370869	Eh

Report data

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