Tralomethrin_CONF104_water

Title:	Tralomethrin_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414435
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_CONF104_water
Br	3.970084	-0.560105	1.549588
Br	2.014381	-3.373914	1.912216
Br	0.843261	-2.896190	-0.959586
Br	3.927138	-3.237250	-0.579657
O	-1.944116	0.107733	-0.908762
O	-1.723384	-0.263601	1.286229
O	-4.349330	4.646937	-1.557643
N	-4.199930	-0.747100	-3.160622
C	1.033733	1.197029	0.815029
C	1.235259	-0.280550	0.909527
C	0.198615	0.262068	-0.045645
C	2.455428	-0.966787	0.369091
C	2.003618	2.068980	0.055035
C	0.433298	1.897007	2.008700
C	-1.226067	0.004215	0.221481
C	2.330957	-2.491559	0.224485
C	-3.357673	-0.034454	-0.792056
C	-4.009605	1.252288	-0.348863
C	-3.813069	-0.429126	-2.125419
C	-3.877054	2.394214	-1.129833
C	-4.706233	1.296046	0.850159
C	-4.463395	3.579337	-0.712483
C	-5.285430	2.490229	1.255817
C	-5.172495	3.634877	0.483223
C	-4.368656	5.925053	-1.046046
C	-5.272055	6.825473	-1.587663
C	-3.469837	6.316684	-0.062706
C	-5.270799	8.140125	-1.140399
C	-3.486114	7.630354	0.381759
C	-4.383690	8.545933	-0.153440
H	0.836054	-0.719768	1.818458
H	0.463201	0.280725	-1.096593
H	2.720842	-0.572318	-0.615247
H	2.834447	2.370450	0.693347
H	2.413810	1.589816	-0.833479
H	1.495426	2.976418	-0.274283
H	-0.160693	2.756173	1.693652
H	-0.195288	1.251613	2.617084
H	1.235839	2.266905	2.648542
H	-3.620168	-0.847785	-0.108581
H	-3.331262	2.372078	-2.066455
H	-4.802567	0.406941	1.459179
H	-5.837328	2.532211	2.185066
H	-5.642300	4.553410	0.810160
H	-5.964741	6.503586	-2.354768
H	-2.761116	5.608970	0.349138
H	-5.972971	8.846003	-1.564228
H	-2.786633	7.939975	1.146959
H	-4.388149	9.569896	0.195312

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	1.962943
Br2	C16	1.930597
Br3	C16	1.943962
Br4	C16	1.936619
O5	C15	1.343041
O5	C17	1.425476
O6	C15	1.205296
O7	C25	1.376839
O7	C22	1.366410
N8	C19	1.149963
C9	C11	1.520636
C9	C14	1.508424
C9	C13	1.509492
C9	C10	1.494250
C10	C11	1.510437
C10	C12	1.500601
C10	H31	1.085556
C11	H32	1.083903
C11	C15	1.472265
C12	C16	1.536663
C12	H33	1.093148
C13	H34	1.090231
C13	H36	1.090941
C13	H35	1.089639
C14	H39	1.091006
C14	H37	1.090984
C14	H38	1.087099
C17	C18	1.509020
C17	C19	1.463219
C17	H40	1.094326
C18	C21	1.387393
C18	C20	1.389777
C20	C22	1.386540
C20	H41	1.084269
C21	H42	1.081986
C21	C23	1.387840
C22	C24	1.391266
C23	C24	1.385595
C23	H43	1.081600
C24	H44	1.082270
C25	C27	1.388599
C25	C26	1.385725
C26	C28	1.388653
C26	H45	1.082532
C27	C29	1.386919
C27	H46	1.082940
C28	H47	1.082100
C28	C30	1.387707
C29	H48	1.081975
C29	C30	1.389376
C30	H49	1.081734

Solvation input


CPCM Dielectric	-0.03569097Eh
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	-11427.13016636	Eh
Nuclear Repulsion	5447.10784156	Eh
Electronic Energy	-16874.23800792	Eh
One Electron Energy	-26724.84166553	Eh
Two Electron Energy	9850.60365762	Eh
Potential Energy	-22834.78257141	Eh
Kinetic Energy	11407.65240505	Eh
Virial Ratio	2.00170743
Dispersion correction	-0.028839579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-131.15612	131.39109	0.23497
y	150.37133	-148.04076	2.33057
z	-9.32704	10.64419	1.31715
μ [Debye]			6.83062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13016636	Eh
Final Single Point Energy	-11427.15900594
CPCM Dielectric	-0.03569097	Eh
Nuclear Repulsion	5447.10784156	Eh
Dispersion correction	-0.028839579	Eh

Report data

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