Tralomethrin_CONF71_water

Title:	Tralomethrin_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403429
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_CONF71_water
Br	3.146944	-3.171336	-1.023066
Br	3.856826	0.115153	-0.266695
Br	2.022220	-0.086322	2.266586
Br	4.440501	-2.053094	1.948088
O	-2.105989	-0.057043	1.088141
O	-0.958272	0.754788	-0.650175
O	-5.429755	2.914173	-2.864380
N	-4.416710	1.011829	3.182902
C	-0.240070	-2.342116	-0.854398
C	0.939306	-1.523970	-0.427733
C	-0.367622	-1.365251	0.304057
C	2.116045	-2.127299	0.280755
C	-0.353751	-3.800510	-0.480328
C	-0.862967	-2.029149	-2.192416
C	-1.130026	-0.114076	0.166475
C	3.046415	-1.120325	0.978196
C	-3.019744	1.024707	0.974088
C	-3.948373	0.872422	-0.209282
C	-3.789436	1.005145	2.219012
C	-4.244161	1.989303	-0.975100
C	-4.502408	-0.366445	-0.509923
C	-5.122421	1.864314	-2.044760
C	-5.356321	-0.477470	-1.596015
C	-5.677627	0.633078	-2.361920
C	-5.534134	4.182309	-2.342304
C	-4.950451	5.215446	-3.059396
C	-6.247266	4.435931	-1.177277
C	-5.086411	6.520354	-2.605592
C	-6.363552	5.743539	-0.728916
C	-5.786648	6.789402	-1.437925
H	1.186857	-0.718495	-1.111937
H	-0.459155	-1.845039	1.271836
H	1.786817	-2.843240	1.038553
H	0.151349	-4.428360	-1.214968
H	0.057674	-4.027358	0.502869
H	-1.404664	-4.093032	-0.464424
H	-0.427101	-2.676921	-2.954397
H	-1.937386	-2.219518	-2.171187
H	-0.705946	-1.001213	-2.511526
H	-2.496583	1.985171	0.926869
H	-3.786472	2.942114	-0.737902
H	-4.275939	-1.238107	0.090230
H	-5.790432	-1.436878	-1.842904
H	-6.353832	0.545922	-3.202618
H	-4.400963	5.001112	-3.967198
H	-6.710676	3.628892	-0.623689
H	-4.634873	7.327301	-3.167462
H	-6.916061	5.943542	0.179694
H	-5.885400	7.806644	-1.083622

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	1.962833
Br2	C16	1.932078
Br3	C16	1.943730
Br4	C16	1.937582
O5	C17	1.420612
O5	C15	1.343587
O6	C15	1.204716
O7	C22	1.366907
O7	C25	1.375364
N8	C19	1.150044
C9	C13	1.509889
C9	C14	1.508722
C9	C10	1.497442
C9	C11	1.520708
C10	H31	1.085452
C10	C11	1.506243
C10	C12	1.500225
C11	H32	1.084053
C11	C15	1.471607
C12	H33	1.093261
C12	C16	1.538184
C13	H35	1.089682
C13	H36	1.090981
C13	H34	1.090421
C14	H38	1.091360
C14	H37	1.090964
C14	H39	1.087722
C17	H40	1.094723
C17	C19	1.463777
C17	C18	1.511922
C18	C20	1.386142
C18	C21	1.390011
C20	H41	1.083324
C20	C22	1.389653
C21	H42	1.082251
C21	C23	1.386034
C22	C24	1.387367
C23	H43	1.081605
C23	C24	1.386782
C24	H44	1.082415
C25	C26	1.386463
C25	C27	1.389305
C26	H45	1.082581
C26	C28	1.388239
C27	C29	1.387223
C27	H46	1.082830
C28	C30	1.387863
C28	H47	1.082011
C29	C30	1.389007
C29	H48	1.082053
C30	H49	1.081695

Solvation input


CPCM Dielectric	-0.03709851Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12966158	Eh
Nuclear Repulsion	5458.67920005	Eh
Electronic Energy	-16885.80886163	Eh
One Electron Energy	-26748.00736194	Eh
Two Electron Energy	9862.19850031	Eh
Potential Energy	-22834.78064777	Eh
Kinetic Energy	11407.65098619	Eh
Virial Ratio	2.00170751
Dispersion correction	-0.029559894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-174.15116	173.67845	-0.47271
y	55.43106	-56.26911	-0.83804
z	-46.88757	46.10238	-0.78519
μ [Debye]			3.15663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12966158	Eh
Final Single Point Energy	-11427.15922148
CPCM Dielectric	-0.03709851	Eh
Nuclear Repulsion	5458.67920005	Eh
Dispersion correction	-0.029559894	Eh

Report data

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