Cypermethrin_zeta_CONF40_gas

Title:	Cypermethrin_zeta_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421180
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF40_gas
Cl	-2.489787	-0.234367	2.270819
Cl	-4.084859	1.946934	3.269168
O	1.568996	1.298994	-0.044842
O	2.246911	3.426845	0.059657
O	1.096657	-3.680519	-0.785049
N	3.546647	1.293295	-2.768522
C	-1.085217	2.623496	-0.930125
C	-1.171954	1.961176	0.417349
C	-0.076411	2.972830	0.143827
C	-0.697622	1.766059	-2.112179
C	-2.057200	3.719174	-1.300513
C	-2.226934	2.298667	1.380100
C	1.358220	2.624192	0.052551
C	-2.844365	1.447793	2.190119
C	2.897527	0.854135	-0.270828
C	2.932414	-0.620998	0.036469
C	3.267322	1.113669	-1.668688
C	2.006201	-1.458619	-0.572236
C	3.855073	-1.125928	0.936474
C	1.982468	-2.805222	-0.245520
C	3.846020	-2.484104	1.228634
C	2.910216	-3.323036	0.654177
C	-0.081656	-3.212627	-1.304899
C	-0.389360	-3.534978	-2.616158
C	-0.964349	-2.470335	-0.530059
C	-1.596406	-3.113425	-3.155946
C	-2.160551	-2.043969	-1.084681
C	-2.480883	-2.362990	-2.397211
H	-0.852644	0.926093	0.430426
H	-0.206778	3.957722	0.578161
H	-0.101822	2.333197	-2.829224
H	-1.597534	1.423465	-2.624687
H	-0.135989	0.878320	-1.833596
H	-2.260919	4.410732	-0.483820
H	-3.009082	3.295501	-1.624130
H	-1.657263	4.309383	-2.125927
H	-2.545593	3.331739	1.445159
H	3.603903	1.392907	0.367776
H	1.303493	-1.060144	-1.292695
H	4.574133	-0.471366	1.411853
H	4.565409	-2.888534	1.927654
H	2.887310	-4.377642	0.894625
H	0.310470	-4.114946	-3.203149
H	-0.719787	-2.225669	0.495983
H	-1.839031	-3.368943	-4.178744
H	-2.846982	-1.465603	-0.480783
H	-3.418828	-2.033195	-2.822880

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	1.721017
Cl2	C14	1.718230
O3	C13	1.345385
O3	C15	1.419142
O4	C13	1.197528
O5	C20	1.357165
O5	C23	1.370251
N6	C17	1.148879
C7	C10	1.510854
C7	C11	1.510777
C7	C8	1.503954
C7	C9	1.514297
C8	C12	1.467574
C8	H29	1.083294
C8	C9	1.516071
C9	H30	1.084276
C9	C13	1.479204
C10	H32	1.090815
C10	H31	1.091227
C10	H33	1.086794
C11	H34	1.089377
C11	H36	1.090690
C11	H35	1.091012
C12	H37	1.083058
C12	C14	1.327154
C15	C16	1.507205
C15	C17	1.469054
C15	H38	1.094101
C16	C19	1.384291
C16	C18	1.389245
C18	C20	1.385874
C18	H39	1.082424
C19	C21	1.389274
C19	H40	1.082351
C20	C22	1.392229
C21	H41	1.081533
C21	C22	1.381860
C22	H42	1.081912
C23	C24	1.384916
C23	C25	1.389432
C24	C26	1.387818
C24	H43	1.081981
C25	C27	1.385746
C25	H44	1.082790
C26	H45	1.081791
C26	C28	1.386049
C27	H46	1.081845
C27	C28	1.388208
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.65811431	Eh
Nuclear Repulsion	2890.44545940	Eh
Electronic Energy	-4941.10357371	Eh
One Electron Energy	-8555.68190277	Eh
Two Electron Energy	3614.57832906	Eh
Potential Energy	-4095.19060479	Eh
Kinetic Energy	2044.53249048	Eh
Virial Ratio	2.00299610
Dispersion correction	-0.028016517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01769	-6.96901	-0.95132
y	1.21550	-1.62216	-0.40666
z	-22.25361	22.74830	0.49469
μ [Debye]			2.91488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65811431	Eh
Final Single Point Energy	-2050.68613082
Nuclear Repulsion	2890.4454594	Eh
Dispersion correction	-0.028016517	Eh

Report data

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