Tralomethrin_CONF112_octanol

Title:	Tralomethrin_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464670
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF112_octanol
Br	3.954568	-2.708401	1.041066
Br	2.672514	-2.109600	-2.127994
Br	1.093971	0.347140	-0.984220
Br	4.204968	0.235307	-0.693427
O	-2.151314	-0.826891	0.786132
O	-1.629629	-2.826092	-0.052320
O	-3.678507	3.913358	0.937110
N	-2.935297	-0.765982	-2.511971
C	0.621637	-2.789445	2.155487
C	1.168016	-2.334349	0.841682
C	-0.086102	-1.687865	1.387825
C	2.423953	-1.527270	0.701340
C	1.256633	-2.350433	3.453726
C	0.046346	-4.182128	2.225731
C	-1.337820	-1.884041	0.638201
C	2.597523	-0.845582	-0.668218
C	-3.374960	-0.845950	0.068097
C	-4.180326	0.365995	0.464719
C	-3.108680	-0.817558	-1.377514
C	-3.581613	1.618773	0.506302
C	-5.530176	0.220020	0.749256
C	-4.340529	2.725960	0.855185
C	-6.278956	1.338680	1.086233
C	-5.694468	2.593027	1.148358
C	-4.347001	5.087191	0.699013
C	-5.051856	5.287980	-0.480820
C	-4.246851	6.091424	1.649117
C	-5.666533	6.511585	-0.700225
C	-4.857593	7.315246	1.411513
C	-5.572614	7.528217	0.241735
H	0.995624	-3.038729	0.034009
H	0.023369	-0.702142	1.825586
H	2.474876	-0.743696	1.462395
H	1.653350	-1.335631	3.421494
H	0.514021	-2.377961	4.253098
H	2.068004	-3.022069	3.736049
H	-0.763780	-4.229727	2.955688
H	-0.335228	-4.539824	1.272471
H	0.822309	-4.877976	2.549217
H	-3.943577	-1.756148	0.282626
H	-2.531569	1.748544	0.272711
H	-5.994810	-0.757081	0.712263
H	-7.330862	1.232063	1.315953
H	-6.291181	3.450927	1.430275
H	-5.117525	4.502924	-1.224371
H	-3.691934	5.918315	2.562724
H	-6.216171	6.671403	-1.618843
H	-4.777303	8.101616	2.150950
H	-6.050819	8.482040	0.061817

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	1.962974
Br2	C16	1.932437
Br3	C16	1.945022
Br4	C16	1.937224
O5	C15	1.342096
O5	C17	1.418889
O6	C15	1.203924
O7	C25	1.371663
O7	C22	1.361947
N8	C19	1.148788
C9	C14	1.508463
C9	C10	1.493896
C9	C13	1.510422
C9	C11	1.517787
C10	H31	1.085452
C10	C12	1.499483
C10	C11	1.512953
C11	H32	1.084098
C11	C15	1.472148
C12	H33	1.093520
C12	C16	1.539647
C13	H36	1.090470
C13	H35	1.091433
C13	H34	1.090067
C14	H39	1.091314
C14	H37	1.091516
C14	H38	1.087313
C17	C19	1.470205
C17	H40	1.094444
C17	C18	1.508222
C18	C21	1.387215
C18	C20	1.389115
C20	C22	1.386916
C20	H41	1.083512
C21	C23	1.387669
C21	H42	1.082580
C22	C24	1.391680
C23	C24	1.385234
C23	H43	1.081963
C24	H44	1.082375
C25	C27	1.386078
C25	C26	1.388936
C26	C28	1.386786
C26	H45	1.083279
C27	H46	1.082856
C27	C29	1.388237
C28	C30	1.389118
C28	H47	1.082360
C29	C30	1.387441
C29	H48	1.082401
C30	H49	1.082048

Solvation input


CPCM Dielectric	-0.03299506Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14591267	Eh
Nuclear Repulsion	5506.25887303	Eh
Electronic Energy	-16933.40478570	Eh
One Electron Energy	-26844.26614143	Eh
Two Electron Energy	9910.86135574	Eh
Potential Energy	-22834.80944417	Eh
Kinetic Energy	11407.66353151	Eh
Virial Ratio	2.00170783
Dispersion correction	-0.028763818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-151.52365	150.00602	-1.51763
y	51.18510	-50.27608	0.90902
z	51.53143	-48.54333	2.98810
μ [Debye]			8.82640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14591267	Eh
Final Single Point Energy	-11427.17467648
CPCM Dielectric	-0.03299506	Eh
Nuclear Repulsion	5506.25887303	Eh
Dispersion correction	-0.028763818	Eh

Report data

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