Tralomethrin_CONF94_octanol

Title:	Tralomethrin_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414441
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_CONF94_octanol
Br	4.067706	-1.661815	-0.802672
Br	3.244852	-0.175558	2.208164
Br	0.769214	-2.081869	2.447377
Br	3.633258	-3.303260	2.186613
O	-2.307705	-0.799792	-0.217353
O	-0.927331	0.942512	0.008489
O	-5.106536	4.340568	-1.205032
N	-5.394370	-1.566203	0.666903
C	0.832757	-0.924767	-1.876005
C	1.381261	-0.856000	-0.485705
C	-0.075002	-1.188706	-0.685830
C	2.319951	-1.889868	0.064872
C	1.096477	-2.119081	-2.760937
C	0.734003	0.367915	-2.647278
C	-1.098235	-0.217154	-0.260905
C	2.499562	-1.848978	1.592146
C	-3.398596	0.034679	0.136615
C	-3.805659	0.981920	-0.969689
C	-4.503773	-0.880738	0.430821
C	-4.220813	2.259281	-0.632052
C	-3.801178	0.565723	-2.295722
C	-4.658345	3.126843	-1.625504
C	-4.226786	1.447434	-3.276554
C	-4.665280	2.724254	-2.955061
C	-5.086524	5.423952	-2.045149
C	-6.251085	6.167696	-2.157266
C	-3.927018	5.809343	-2.706265
C	-6.253067	7.315463	-2.938196
C	-3.946931	6.951401	-3.493133
C	-5.105685	7.707880	-3.612812
H	1.575058	0.155458	-0.142550
H	-0.368526	-2.226905	-0.575740
H	1.985041	-2.898344	-0.192920
H	2.028270	-1.995465	-3.313732
H	1.150033	-3.060691	-2.214503
H	0.292027	-2.218464	-3.491796
H	1.649103	0.517147	-3.222882
H	-0.098897	0.336162	-3.352189
H	0.605680	1.241192	-2.011407
H	-3.184893	0.594143	1.054001
H	-4.213553	2.586133	0.401141
H	-3.478045	-0.430784	-2.567956
H	-4.231941	1.134788	-4.312462
H	-5.010094	3.385667	-3.739186
H	-7.144650	5.854989	-1.631509
H	-3.016047	5.231985	-2.606381
H	-7.160522	7.899358	-3.022231
H	-3.045306	7.254499	-4.009610
H	-5.111886	8.600380	-4.224567

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	1.964507
Br2	C16	1.932685
Br3	C16	1.944161
Br4	C16	1.937419
O5	C15	1.343198
O5	C17	1.418336
O6	C15	1.202750
O7	C22	1.360441
O7	C25	1.371101
N8	C19	1.148373
C9	C10	1.496168
C9	C14	1.508523
C9	C13	1.509649
C9	C11	1.519936
C10	H31	1.085523
C10	C12	1.501052
C10	C11	1.507131
C11	H32	1.084497
C11	C15	1.473594
C12	C16	1.538343
C12	H33	1.093456
C13	H35	1.089994
C13	H36	1.091408
C13	H34	1.090459
C14	H39	1.087847
C14	H37	1.091329
C14	H38	1.091618
C17	H40	1.095567
C17	C19	1.464910
C17	C18	1.512241
C18	C20	1.384920
C18	C21	1.389821
C20	C22	1.389620
C20	H41	1.083685
C21	H42	1.082383
C21	C23	1.385853
C22	C24	1.389190
C23	C24	1.387769
C23	H43	1.082072
C24	H44	1.082227
C25	C27	1.389264
C25	C26	1.386336
C26	C28	1.388245
C26	H45	1.082896
C27	C29	1.387031
C27	H46	1.083138
C28	C30	1.387654
C28	H47	1.082345
C29	H48	1.082379
C29	C30	1.388990
C30	H49	1.082053

Solvation input


CPCM Dielectric	-0.03158637Eh
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	-11427.14576333	Eh
Nuclear Repulsion	5415.09191120	Eh
Electronic Energy	-16842.23767453	Eh
One Electron Energy	-26660.77024960	Eh
Two Electron Energy	9818.53257507	Eh
Potential Energy	-22834.81096345	Eh
Kinetic Energy	11407.66520012	Eh
Virial Ratio	2.00170767
Dispersion correction	-0.028957053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.98625	143.52382	0.53757
y	97.01360	-96.39521	0.61838
z	-96.51495	94.36124	-2.15371
μ [Debye]			5.85710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14576333	Eh
Final Single Point Energy	-11427.17472038
CPCM Dielectric	-0.03158637	Eh
Nuclear Repulsion	5415.0919112	Eh
Dispersion correction	-0.028957053	Eh

Report data

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