Tralomethrin_CONF45_water

Title:	Tralomethrin_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403454
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_CONF45_water
Br	3.757888	-0.544039	-1.286328
Br	3.099777	-0.123303	2.075824
Br	0.837869	-2.292869	1.869263
Br	3.772575	-3.030124	1.069336
O	-2.489449	-0.678980	0.218324
O	-1.341156	1.229872	0.463310
O	-5.485818	3.528518	-1.829546
N	-4.618322	-2.005881	2.371522
C	0.364116	0.053353	-1.888272
C	1.061175	-0.179515	-0.587276
C	-0.380806	-0.604178	-0.737065
C	2.130164	-1.218761	-0.423708
C	0.619380	-0.845693	-3.074440
C	0.082462	1.480992	-2.287145
C	-1.413001	0.104540	0.037712
C	2.452726	-1.612032	1.027237
C	-3.624748	-0.109933	0.874226
C	-4.607218	0.392773	-0.151895
C	-4.180137	-1.180478	1.701491
C	-4.600533	1.744196	-0.470684
C	-5.446853	-0.487638	-0.824300
C	-5.428351	2.205632	-1.485954
C	-6.287392	-0.005879	-1.814825
C	-6.275347	1.337389	-2.158706
C	-4.331511	4.272373	-1.888946
C	-3.142865	3.759393	-2.394579
C	-4.415984	5.593589	-1.474621
C	-2.030790	4.585840	-2.473497
C	-3.298213	6.410449	-1.570855
C	-2.100751	5.910683	-2.063630
H	1.213653	0.721721	-0.001977
H	-0.570207	-1.661334	-0.881467
H	1.871605	-2.135399	-0.959793
H	1.485360	-0.501728	-3.640528
H	0.784762	-1.887108	-2.799593
H	-0.242460	-0.822473	-3.742755
H	0.889632	1.838893	-2.928045
H	-0.845872	1.546750	-2.857417
H	0.014017	2.160499	-1.441420
H	-3.328113	0.697045	1.549713
H	-3.954091	2.425497	0.068611
H	-5.454803	-1.542285	-0.579038
H	-6.949756	-0.683774	-2.335804
H	-6.922192	1.711627	-2.941695
H	-3.075135	2.731846	-2.729918
H	-5.349726	5.979277	-1.085651
H	-1.104489	4.187250	-2.866899
H	-3.366338	7.441729	-1.250494
H	-1.229833	6.548648	-2.130821

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	1.961848
Br2	C16	1.932492
Br3	C16	1.944302
Br4	C16	1.937720
O5	C17	1.429310
O5	C15	1.343601
O6	C15	1.205267
O7	C25	1.374508
O7	C22	1.367986
N8	C19	1.149886
C9	C10	1.494225
C9	C14	1.508835
C9	C13	1.510112
C9	C11	1.520702
C10	H31	1.085380
C10	C12	1.499841
C10	C11	1.510657
C11	H32	1.083653
C11	C15	1.472409
C12	C16	1.537514
C12	H33	1.092916
C13	H34	1.090270
C13	H36	1.090849
C13	H35	1.089696
C14	H38	1.091484
C14	H37	1.091040
C14	H39	1.087044
C17	C18	1.506946
C17	H40	1.093384
C17	C19	1.462495
C18	C20	1.388530
C18	C21	1.390050
C20	C22	1.388877
C20	H41	1.083004
C21	H42	1.082819
C21	C23	1.385546
C22	C24	1.387027
C23	C24	1.386639
C23	H43	1.081521
C24	H44	1.082374
C25	C26	1.389853
C25	C27	1.387232
C26	C28	1.387787
C26	H45	1.083002
C27	C29	1.387780
C27	H46	1.082556
C28	H47	1.082438
C28	C30	1.388558
C29	H48	1.082040
C29	C30	1.387987
C30	H49	1.081671

Solvation input


CPCM Dielectric	-0.03489637Eh
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	-11427.12973439	Eh
Nuclear Repulsion	5585.28820165	Eh
Electronic Energy	-17012.41793604	Eh
One Electron Energy	-27000.83692291	Eh
Two Electron Energy	9988.41898687	Eh
Potential Energy	-22834.78045198	Eh
Kinetic Energy	11407.65071759	Eh
Virial Ratio	2.00170754
Dispersion correction	-0.031024746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.33383	140.44204	0.10821
y	81.69710	-81.14745	0.54966
z	-66.41610	64.08033	-2.33578
μ [Debye]			6.10544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12973439	Eh
Final Single Point Energy	-11427.16075914
CPCM Dielectric	-0.03489637	Eh
Nuclear Repulsion	5585.28820165	Eh
Dispersion correction	-0.031024746	Eh

Report data

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