Cyfluthrin_CONF8_gas

Title:	Cyfluthrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455012
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF8_gas
Cl	-2.424744	-0.750055	-0.465834
Cl	-4.455693	-0.683711	1.578793
F	4.088820	-2.884988	1.276276
O	0.859473	2.250180	-0.409532
O	1.582936	2.977629	1.576710
O	1.513865	-2.700652	0.697016
N	2.183566	1.790999	-3.394183
C	-1.765108	3.698763	0.441213
C	-1.857365	2.205272	0.374494
C	-0.756064	2.855452	1.194524
C	-2.733043	4.477730	1.299996
C	-1.373839	4.441495	-0.814504
C	-2.902589	1.425204	1.049459
C	0.673723	2.721358	0.841514
C	-3.212501	0.168639	0.752495
C	2.191125	1.957558	-0.785111
C	2.688006	0.660290	-0.189531
C	2.171475	1.869032	-2.248247
C	1.820663	-0.414511	-0.037372
C	4.020410	0.540418	0.168032
C	2.291256	-1.620601	0.459832
C	4.498474	-0.661057	0.666074
C	3.637514	-1.727796	0.800504
C	0.499234	-3.053390	-0.148716
C	-0.572428	-3.721061	0.426820
C	0.534268	-2.821514	-1.517185
C	-1.615683	-4.155385	-0.373060
C	-0.526336	-3.249178	-2.302921
C	-1.603450	-3.915804	-1.739470
H	-1.523813	1.781089	-0.564353
H	-0.887299	2.857210	2.270613
H	-2.321447	5.460146	1.534495
H	-3.676766	4.628815	0.773464
H	-2.954422	3.990031	2.248946
H	-2.271329	4.722410	-1.367481
H	-0.837782	5.360148	-0.570088
H	-0.751015	3.855076	-1.485750
H	-3.464035	1.887253	1.851731
H	2.866371	2.772016	-0.501179
H	0.773268	-0.321115	-0.298555
H	4.693208	1.381753	0.065995
H	5.535432	-0.774735	0.951128
H	-0.580159	-3.896725	1.494291
H	1.375101	-2.319222	-1.977466
H	-2.450849	-4.672868	0.079583
H	-0.499227	-3.062303	-3.368225
H	-2.425276	-4.246324	-2.359622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.717232
Cl2	C15	1.718952
F3	C23	1.330086
O4	C16	1.414208
O4	C14	1.349677
O5	C14	1.197020
O6	C21	1.351704
O6	C24	1.367173
N7	C18	1.148653
C8	C9	1.497824
C8	C12	1.510486
C8	C10	1.515527
C8	C11	1.510363
C9	C10	1.519226
C9	C13	1.468529
C9	H30	1.082877
C10	H31	1.084063
C10	C14	1.478813
C11	H33	1.091181
C11	H32	1.090661
C11	H34	1.089663
C12	H36	1.091338
C12	H37	1.087368
C12	H35	1.090956
C13	C15	1.327851
C13	H38	1.082752
C16	H39	1.095407
C16	C18	1.465943
C16	C17	1.511460
C17	C19	1.389472
C17	C20	1.384746
C19	H40	1.083502
C19	C21	1.386839
C20	H41	1.082087
C20	C22	1.385689
C21	C23	1.392824
C22	H42	1.081416
C22	C23	1.377409
C24	C25	1.387619
C24	C26	1.388417
C25	H43	1.081856
C25	C27	1.384495
C26	H44	1.082200
C26	C28	1.387501
C27	H45	1.081747
C27	C29	1.387309
C28	H46	1.081910
C28	C29	1.386377
C29	H47	1.081309

Total SCF energy

	Value	Units
Total Energy	-2149.90959101	Eh
Nuclear Repulsion	3107.67871166	Eh
Electronic Energy	-5257.58830267	Eh
One Electron Energy	-9128.62233338	Eh
Two Electron Energy	3871.03403071	Eh
Potential Energy	-4293.44425948	Eh
Kinetic Energy	2143.53466847	Eh
Virial Ratio	2.00297402
Dispersion correction	-0.028027798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04142	2.27667	-0.76474
y	22.85929	-21.96160	0.89769
z	-4.56805	5.11126	0.54321
μ [Debye]			3.30019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90959101	Eh
Final Single Point Energy	-2149.93761881
Nuclear Repulsion	3107.67871166	Eh
Dispersion correction	-0.028027798	Eh

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