Tralomethrin_CONF118_water

Title:	Tralomethrin_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414427
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_CONF118_water
Br	3.861871	-2.668259	-0.844650
Br	2.975964	-1.732756	2.373691
Br	-0.045937	-2.108310	1.610332
Br	1.935743	-4.503851	1.306987
O	-1.304781	1.163019	-0.469673
O	0.647788	1.815170	0.393820
O	-5.754585	4.648656	-1.761008
N	-1.905881	1.838862	2.792045
C	1.749767	-0.075441	-1.932812
C	1.881771	-0.680325	-0.573430
C	0.546012	-0.128353	-1.006388
C	2.040242	-2.151236	-0.331658
C	1.647966	-0.946154	-3.161739
C	2.471336	1.223798	-2.186012
C	0.020881	1.046397	-0.291690
C	1.775249	-2.583521	1.120715
C	-1.958427	2.232205	0.203671
C	-3.388049	2.278560	-0.269797
C	-1.911097	2.002837	1.653322
C	-3.873372	3.460035	-0.810452
C	-4.202649	1.157861	-0.155198
C	-5.189664	3.513316	-1.254421
C	-5.513724	1.230271	-0.596925
C	-6.011347	2.399645	-1.151940
C	-4.971463	5.588344	-2.391933
C	-4.104583	5.237414	-3.418824
C	-5.125740	6.911650	-2.009236
C	-3.379443	6.232078	-4.058228
C	-4.403418	7.898259	-2.667081
C	-3.523921	7.562913	-3.686787
H	2.423265	-0.052240	0.126540
H	-0.210361	-0.841973	-1.311979
H	1.368820	-2.729328	-0.972715
H	2.639560	-1.202478	-3.535671
H	1.100127	-1.871901	-2.987768
H	1.125513	-0.406195	-3.952585
H	2.594628	1.827750	-1.289772
H	3.467177	1.014166	-2.578858
H	1.940223	1.819644	-2.929762
H	-1.463455	3.186194	0.000695
H	-3.225608	4.325120	-0.877728
H	-3.824956	0.239366	0.276188
H	-6.158429	0.365710	-0.515345
H	-7.035060	2.451287	-1.499857
H	-3.995711	4.203553	-3.722084
H	-5.808399	7.167823	-1.209091
H	-2.701353	5.962303	-4.857082
H	-4.525611	8.932012	-2.371702
H	-2.956707	8.333060	-4.192074

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	1.961837
Br2	C16	1.932735
Br3	C16	1.944806
Br4	C16	1.936007
O5	C15	1.342631
O5	C17	1.422605
O6	C15	1.205798
O7	C25	1.376357
O7	C22	1.365563
N8	C19	1.150480
C9	C11	1.519897
C9	C14	1.507579
C9	C10	1.493730
C9	C13	1.509558
C10	C12	1.499048
C10	C11	1.508767
C10	H31	1.085203
C11	C15	1.471935
C11	H32	1.083854
C12	C16	1.538336
C12	H33	1.093596
C13	H36	1.090848
C13	H34	1.090315
C13	H35	1.089679
C14	H37	1.087752
C14	H38	1.090859
C14	H39	1.090998
C17	C18	1.506698
C17	C19	1.468447
C17	H40	1.093751
C18	C21	1.390206
C18	C20	1.386986
C20	H41	1.082819
C20	C22	1.390170
C21	H42	1.082764
C21	C23	1.385382
C22	C24	1.387778
C23	H43	1.081557
C23	C24	1.386761
C24	H44	1.082452
C25	C27	1.386145
C25	C26	1.388934
C26	C28	1.387091
C26	H45	1.082907
C27	C29	1.388491
C27	H46	1.082534
C28	H47	1.082013
C28	C30	1.389231
C29	H48	1.082047
C29	C30	1.387722
C30	H49	1.081745

Solvation input


CPCM Dielectric	-0.03950468Eh
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	-11427.13078647	Eh
Nuclear Repulsion	5459.77395383	Eh
Electronic Energy	-16886.90474030	Eh
One Electron Energy	-26750.72969884	Eh
Two Electron Energy	9863.82495855	Eh
Potential Energy	-22834.78640514	Eh
Kinetic Energy	11407.65561867	Eh
Virial Ratio	2.00170720
Dispersion correction	-0.028602578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-104.91300	104.24367	-0.66933
y	141.08404	-140.69589	0.38816
z	-77.95336	74.45742	-3.49595
μ [Debye]			9.10103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13078647	Eh
Final Single Point Energy	-11427.15938905
CPCM Dielectric	-0.03950468	Eh
Nuclear Repulsion	5459.77395383	Eh
Dispersion correction	-0.028602578	Eh

Report data

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