Cypermethrin_beta_CONF299_gas

Title:	Cypermethrin_beta_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457091
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_CONF299_gas
Cl	-3.653752	-2.575244	2.447834
Cl	-5.329042	-1.325032	0.458806
O	1.609408	-1.578284	-1.313004
O	1.341527	-2.425022	0.742859
O	1.923030	3.632477	-1.216114
N	4.285603	-1.003737	-3.165395
C	-1.021432	-3.945371	-0.691955
C	-1.548747	-2.813218	0.140108
C	-0.438683	-2.554996	-0.855259
C	-0.240337	-5.032384	0.005018
C	-1.839693	-4.456316	-1.853206
C	-2.869302	-2.211566	-0.098131
C	0.904697	-2.201177	-0.352446
C	-3.818198	-2.061493	0.817779
C	2.901411	-1.097871	-0.951619
C	2.811706	0.255210	-0.290892
C	3.666049	-1.045948	-2.199582
C	2.403154	1.355409	-1.032334
C	3.081432	0.383188	1.063714
C	2.278296	2.592108	-0.418491
C	2.958172	1.625921	1.666153
C	2.561364	2.733984	0.936633
C	1.238101	4.695438	-0.695955
C	1.701990	5.967482	-0.992235
C	0.082082	4.519504	0.053873
C	0.998860	7.073036	-0.537219
C	-0.604503	5.632904	0.511852
C	-0.151506	6.911648	0.219530
H	-1.226926	-2.830030	1.175447
H	-0.714510	-2.049701	-1.774259
H	0.483720	-5.484690	-0.675145
H	-0.923057	-5.818643	0.330435
H	0.296195	-4.676438	0.880520
H	-2.591571	-5.166307	-1.505538
H	-1.198933	-4.972299	-2.569537
H	-2.359233	-3.665469	-2.392783
H	-3.098451	-1.851609	-1.093638
H	3.400819	-1.804704	-0.281975
H	2.191232	1.269131	-2.091463
H	3.375356	-0.479880	1.645445
H	3.175909	1.736544	2.719837
H	2.479161	3.698984	1.419189
H	2.602152	6.083778	-1.581199
H	-0.281945	3.523878	0.273606
H	1.359212	8.065720	-0.772257
H	-1.505639	5.497377	1.095039
H	-0.694847	7.776166	0.575767

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	1.716992
Cl2	C14	1.718687
O3	C13	1.344353
O3	C15	1.425015
O4	C13	1.200258
O5	C23	1.367326
O5	C20	1.358228
N6	C17	1.148226
C7	C9	1.516380
C7	C10	1.509132
C7	C11	1.509675
C7	C8	1.500720
C8	C9	1.513168
C8	H29	1.084333
C8	C12	1.470581
C9	H30	1.084419
C9	C13	1.477389
C10	H31	1.091541
C10	H33	1.086769
C10	H32	1.090966
C11	H35	1.090845
C11	H36	1.089268
C11	H34	1.091000
C12	H37	1.083103
C12	C14	1.327334
C15	C17	1.464506
C15	C16	1.508455
C15	H38	1.094278
C16	C18	1.388196
C16	C19	1.387115
C18	C20	1.386296
C18	H39	1.083563
C19	H40	1.081521
C19	C21	1.386546
C20	C22	1.391624
C21	C22	1.384724
C21	H41	1.081618
C22	H42	1.082055
C23	C24	1.386027
C23	C25	1.389091
C24	C26	1.386968
C24	H43	1.081987
C25	H44	1.082622
C25	C27	1.385930
C26	H45	1.081905
C26	C28	1.386383
C27	H46	1.081906
C27	C28	1.387748
C28	H47	1.081441

Total SCF energy

	Value	Units
Total Energy	-2050.66147727	Eh
Nuclear Repulsion	2692.41289027	Eh
Electronic Energy	-4743.07436754	Eh
One Electron Energy	-8160.06924839	Eh
Two Electron Energy	3416.99488085	Eh
Potential Energy	-4095.19568228	Eh
Kinetic Energy	2044.53420501	Eh
Virial Ratio	2.00299690
Dispersion correction	-0.022745079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43758	-17.19602	-0.75844
y	2.80907	-2.59490	0.21417
z	-6.77693	7.51388	0.73695
μ [Debye]			2.74255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66147727	Eh
Final Single Point Energy	-2050.68422235
Nuclear Repulsion	2692.41289027	Eh
Dispersion correction	-0.022745079	Eh

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