Tralomethrin_CONF19_octanol

Title:	Tralomethrin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406432
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_CONF19_octanol
Br	3.556501	0.742023	0.958871
Br	2.553352	-2.427675	1.925541
Br	1.157982	-2.797648	-0.858662
Br	4.212211	-2.150260	-0.742098
O	-2.502603	-0.502976	-0.924277
O	-1.929027	-0.790695	1.217381
O	-4.932808	3.724897	0.497864
N	-4.771849	-1.770684	-2.939174
C	0.191500	1.415934	0.279867
C	0.834350	0.095159	0.566299
C	-0.363592	0.144902	-0.343186
C	2.175968	-0.285145	0.013594
C	0.806398	2.392181	-0.693237
C	-0.531301	2.092990	1.416686
C	-1.640887	-0.435705	0.105978
C	2.508662	-1.783267	0.105368
C	-3.810293	-0.962274	-0.647344
C	-4.715222	0.107814	-0.065955
C	-4.335064	-1.411965	-1.939497
C	-4.343352	1.445435	-0.085692
C	-5.938721	-0.284537	0.458172
C	-5.217340	2.396827	0.428938
C	-6.802753	0.678480	0.957546
C	-6.451475	2.017016	0.944213
C	-3.861663	4.267419	-0.165180
C	-3.748247	4.190243	-1.547282
C	-2.927769	4.962433	0.587965
C	-2.674950	4.808515	-2.172155
C	-1.866765	5.589570	-0.051118
C	-1.732751	5.509363	-1.429891
H	0.634902	-0.278571	1.565597
H	-0.184875	0.065826	-1.409807
H	2.261686	0.001093	-1.038019
H	1.515457	3.049496	-0.188837
H	1.323629	1.910466	-1.523004
H	0.025416	3.021356	-1.124269
H	0.161571	2.747171	1.949104
H	-1.346188	2.714121	1.041661
H	-0.943020	1.396155	2.143947
H	-3.792802	-1.832803	0.017991
H	-3.389151	1.746510	-0.496345
H	-6.218594	-1.330692	0.474842
H	-7.760889	0.383527	1.364521
H	-7.123915	2.768429	1.338546
H	-4.487350	3.656983	-2.132461
H	-3.034183	5.015903	1.664324
H	-2.580721	4.746060	-3.248575
H	-1.139344	6.135286	0.535902
H	-0.900930	5.992749	-1.925193

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	1.963287
Br2	C16	1.931396
Br3	C16	1.944906
Br4	C16	1.937772
O5	C17	1.413400
O5	C15	1.344807
O6	C15	1.201773
O7	C22	1.359956
O7	C25	1.371608
N8	C19	1.148397
C9	C14	1.507715
C9	C13	1.509334
C9	C10	1.496578
C9	C11	1.520475
C10	H31	1.085380
C10	C12	1.500018
C10	C11	1.504893
C11	H32	1.084377
C11	C15	1.473206
C12	C16	1.537360
C12	H33	1.093238
C13	H34	1.090526
C13	H36	1.091596
C13	H35	1.089996
C14	H39	1.088118
C14	H37	1.091555
C14	H38	1.091095
C17	H40	1.095809
C17	C19	1.465355
C17	C18	1.517234
C18	C20	1.388491
C18	C21	1.387659
C20	H41	1.081564
C20	C22	1.390628
C21	H42	1.083073
C21	C23	1.386841
C22	C24	1.390271
C23	H43	1.081966
C23	C24	1.383927
C24	H44	1.082726
C25	C26	1.388894
C25	C27	1.386517
C26	C28	1.387333
C26	H45	1.083085
C27	C29	1.388329
C27	H46	1.082927
C28	H47	1.082340
C28	C30	1.389202
C29	H48	1.082377
C29	C30	1.387591
C30	H49	1.082087

Solvation input


CPCM Dielectric	-0.03055929Eh
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	-11427.14437439	Eh
Nuclear Repulsion	5642.02755453	Eh
Electronic Energy	-17069.17192892	Eh
One Electron Energy	-27114.14877597	Eh
Two Electron Energy	10044.97684705	Eh
Potential Energy	-22834.81437190	Eh
Kinetic Energy	11407.66999751	Eh
Virial Ratio	2.00170713
Dispersion correction	-0.032989552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.17849	141.48284	0.30435
y	100.07194	-98.38685	1.68509
z	-11.87565	12.09721	0.22156
μ [Debye]			4.38873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14437439	Eh
Final Single Point Energy	-11427.17736394
CPCM Dielectric	-0.03055929	Eh
Nuclear Repulsion	5642.02755453	Eh
Dispersion correction	-0.032989552	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License