Cypermethrin_beta_CONF182_gas

Title:	Cypermethrin_beta_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457037
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF182_gas
Cl	-2.800648	-1.104711	-1.867668
Cl	-4.710778	-2.976881	-2.965383
O	1.039105	-1.667696	-0.335808
O	-0.244505	-1.384673	1.474600
O	0.939895	4.189935	0.945749
N	4.110198	-0.760349	-1.174579
C	-1.250136	-4.273958	0.706060
C	-2.228864	-3.244511	0.254094
C	-0.773250	-3.092161	-0.122979
C	-0.919261	-4.369351	2.174726
C	-1.219616	-5.606307	-0.004232
C	-3.226465	-3.519941	-0.803408
C	-0.008739	-1.971879	0.456357
C	-3.538640	-2.650824	-1.755332
C	1.811191	-0.546146	0.049786
C	1.155784	0.766154	-0.318719
C	3.091953	-0.684656	-0.648643
C	1.346614	1.860505	0.508199
C	0.410345	0.883263	-1.484485
C	0.803341	3.090352	0.157744
C	-0.152286	2.107826	-1.805910
C	0.046810	3.215950	-0.997779
C	2.142684	4.452746	1.540543
C	3.349274	4.280057	0.873176
C	2.116670	4.956651	2.832405
C	4.532186	4.611107	1.515442
C	3.307312	5.295034	3.457422
C	4.518894	5.119759	2.806027
H	-2.559459	-2.548840	1.021654
H	-0.511897	-3.328535	-1.147869
H	-0.987549	-3.413898	2.688458
H	0.089627	-4.759103	2.319771
H	-1.611313	-5.059209	2.660732
H	-0.240638	-6.074618	0.103825
H	-1.425806	-5.518396	-1.071296
H	-1.959197	-6.286495	0.422795
H	-3.752700	-4.467192	-0.794539
H	2.011948	-0.563574	1.126588
H	1.914083	1.758452	1.425582
H	0.265734	0.032667	-2.136685
H	-0.740141	2.207407	-2.708487
H	-0.380829	4.176096	-1.253806
H	3.370379	3.895569	-0.138490
H	1.167820	5.085262	3.336268
H	5.470994	4.475608	0.995012
H	3.284624	5.690708	4.464163
H	5.445978	5.379346	3.298698

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	C14	1.716892
Cl2	C14	1.715938
O3	C15	1.415159
O3	C13	1.348343
O4	C13	1.198839
O5	C23	1.367315
O5	C20	1.359662
N6	C17	1.148547
C7	C8	1.490618
C7	C10	1.508495
C7	C11	1.510166
C7	C9	1.520319
C8	H29	1.087382
C8	C9	1.511359
C8	C12	1.479655
C9	C13	1.474835
C9	H30	1.083779
C10	H32	1.091238
C10	H31	1.086956
C10	H33	1.091349
C11	H34	1.090591
C11	H35	1.090352
C11	H36	1.091782
C12	H37	1.083645
C12	C14	1.326264
C15	C16	1.512444
C15	H38	1.095495
C15	C17	1.465380
C16	C18	1.384851
C16	C19	1.388670
C18	C20	1.389420
C18	H39	1.083525
C19	H40	1.081569
C19	C21	1.385432
C20	C22	1.386848
C21	H41	1.081728
C21	C22	1.385877
C22	H42	1.081806
C23	C24	1.389626
C23	C25	1.386905
C24	H43	1.082471
C24	C26	1.386139
C25	H44	1.082005
C25	C27	1.386643
C26	C28	1.387268
C26	H45	1.081928
C27	C28	1.386711
C27	H46	1.081943
C28	H47	1.081478

Total SCF energy

	Value	Units
Total Energy	-2050.65908496	Eh
Nuclear Repulsion	2762.27935087	Eh
Electronic Energy	-4812.93843583	Eh
One Electron Energy	-8299.96170022	Eh
Two Electron Energy	3487.02326439	Eh
Potential Energy	-4095.20023490	Eh
Kinetic Energy	2044.54114994	Eh
Virial Ratio	2.00299233
Dispersion correction	-0.024996735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.00038	-18.81851	-0.81813
y	-2.58480	1.96294	-0.62187
z	21.20295	-20.59089	0.61206
μ [Debye]			3.04026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65908496	Eh
Final Single Point Energy	-2050.68408169
Nuclear Repulsion	2762.27935087	Eh
Dispersion correction	-0.024996735	Eh

Report data

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