Tralomethrin_CONF7_water

Title:	Tralomethrin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403430
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_CONF7_water
Br	3.648563	-0.457269	-0.351621
Br	0.838021	1.465997	0.094982
Br	-0.303137	-0.657585	2.098927
Br	2.461420	0.689514	2.673711
O	-1.532583	-2.339270	-1.297116
O	-1.809342	-3.766863	0.401013
O	-2.528416	2.712505	-0.165076
N	-3.509233	-1.522470	-3.819972
C	1.473560	-3.114579	-1.161505
C	1.157182	-1.806783	-0.511884
C	0.379498	-3.042585	-0.112686
C	2.023498	-1.140350	0.514212
C	2.694423	-3.904528	-0.752533
C	1.149966	-3.258939	-2.627626
C	-1.079988	-3.112255	-0.302241
C	1.321642	0.005917	1.264281
C	-2.929515	-2.057054	-1.329682
C	-3.237343	-0.880759	-0.436701
C	-3.238140	-1.761248	-2.728360
C	-2.729953	0.372164	-0.765112
C	-3.961636	-1.071298	0.729687
C	-2.991022	1.448918	0.068096
C	-4.190695	0.011917	1.568260
C	-3.718799	1.270287	1.239319
C	-2.252977	3.153160	-1.434687
C	-3.081837	2.880133	-2.516469
C	-1.132536	3.958097	-1.589153
C	-2.758487	3.394208	-3.763844
C	-0.826242	4.472341	-2.841560
C	-1.629553	4.184377	-3.935674
H	0.628554	-1.118582	-1.162921
H	0.664720	-3.496432	0.829906
H	2.364893	-1.861378	1.261108
H	3.570408	-3.571996	-1.309971
H	2.920591	-3.828734	0.310866
H	2.542088	-4.961249	-0.976980
H	0.929628	-4.299463	-2.870648
H	0.308880	-2.648886	-2.948517
H	2.015697	-2.957620	-3.219488
H	-3.525028	-2.927907	-1.041278
H	-2.145686	0.499977	-1.668255
H	-4.346849	-2.050676	0.980943
H	-4.753494	-0.122834	2.482040
H	-3.909435	2.116154	1.887469
H	-3.972109	2.276087	-2.397209
H	-0.518274	4.205017	-0.732173
H	-3.402220	3.176516	-4.605887
H	0.048409	5.098593	-2.957782
H	-1.384839	4.580067	-4.912171

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	1.963951
Br2	C16	1.932093
Br3	C16	1.943393
Br4	C16	1.937238
O5	C17	1.425526
O5	C15	1.338702
O6	C15	1.206248
O7	C22	1.365659
O7	C25	1.371844
N8	C19	1.149836
C9	C14	1.508331
C9	C13	1.510558
C9	C11	1.517292
C9	C10	1.494133
C10	H31	1.084858
C10	C12	1.499170
C10	C11	1.513723
C11	H32	1.084347
C11	C15	1.473392
C12	H33	1.092834
C12	C16	1.539199
C13	H36	1.090982
C13	H35	1.089823
C13	H34	1.090259
C14	H38	1.087456
C14	H37	1.091008
C14	H39	1.091139
C17	C18	1.508590
C17	C19	1.462549
C17	H40	1.093708
C18	C21	1.386134
C18	C20	1.391084
C20	H41	1.083223
C20	C22	1.386287
C21	C23	1.388894
C21	H42	1.081989
C22	C24	1.390443
C23	H43	1.081617
C23	C24	1.383612
C24	H44	1.082558
C25	C27	1.388226
C25	C26	1.389894
C26	H45	1.082441
C26	C28	1.387362
C27	C29	1.388087
C27	H46	1.082914
C28	C30	1.388663
C28	H47	1.082044
C29	H48	1.081995
C29	C30	1.387558
C30	H49	1.081666

Solvation input


CPCM Dielectric	-0.03411716Eh
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	-11427.12624292	Eh
Nuclear Repulsion	6073.10462263	Eh
Electronic Energy	-17500.23086555	Eh
One Electron Energy	-27977.12297275	Eh
Two Electron Energy	10476.89210720	Eh
Potential Energy	-22834.76156874	Eh
Kinetic Energy	11407.63532582	Eh
Virial Ratio	2.00170859
Dispersion correction	-0.036146803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.42678	72.98376	0.55698
y	-21.00794	20.43170	-0.57624
z	-63.31084	63.81476	0.50392
μ [Debye]			2.40629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12624292	Eh
Final Single Point Energy	-11427.16238973
CPCM Dielectric	-0.03411716	Eh
Nuclear Repulsion	6073.10462263	Eh
Dispersion correction	-0.036146803	Eh

Report data

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