Cypermethrin_zeta_CONF331_gas

Title:	Cypermethrin_zeta_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421199
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_CONF331_gas
Cl	-2.579342	0.777971	-0.742006
Cl	-5.025652	1.989871	0.192864
O	1.277976	0.759909	0.398601
O	1.422999	2.525659	-0.961049
O	1.388296	-4.242829	1.721890
N	1.532663	-0.633265	-2.684916
C	-0.331742	3.928057	1.224355
C	-1.209582	3.430526	0.125499
C	-0.230854	2.479695	0.773870
C	0.755575	4.923070	0.899174
C	-0.933854	4.122663	2.596310
C	-2.664340	3.239942	0.315743
C	0.894924	1.975250	-0.034718
C	-3.329217	2.145471	-0.031033
C	2.332198	0.128851	-0.311773
C	2.757479	-1.081920	0.477960
C	1.875948	-0.271273	-1.650177
C	1.837399	-2.097364	0.711623
C	4.049779	-1.172523	0.966628
C	2.225951	-3.216661	1.431531
C	4.424178	-2.293517	1.696627
C	3.523584	-3.315068	1.927839
C	0.278907	-4.461670	0.947761
C	-0.953876	-4.515190	1.577472
C	0.388286	-4.675903	-0.419934
C	-2.089167	-4.791834	0.829185
C	-0.754644	-4.938350	-1.157653
C	-1.995372	-4.998618	-0.538245
H	-0.921231	3.748740	-0.873855
H	-0.644891	1.753839	1.463630
H	1.588277	4.829488	1.598477
H	0.361516	5.936350	0.992536
H	1.148622	4.810980	-0.107708
H	-1.377755	5.116217	2.684183
H	-0.165849	4.035920	3.365907
H	-1.710428	3.391079	2.820154
H	-3.236114	4.057438	0.739624
H	3.177302	0.812337	-0.439225
H	0.828160	-2.013539	0.327624
H	4.763200	-0.379774	0.781570
H	5.431715	-2.373862	2.081679
H	3.811969	-4.194070	2.488947
H	-1.017952	-4.347760	2.644551
H	1.354994	-4.635531	-0.905678
H	-3.052102	-4.836989	1.320260
H	-0.671314	-5.098604	-2.224166
H	-2.883266	-5.206198	-1.119640

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	1.714016
Cl2	C14	1.718206
O3	C13	1.345938
O3	C15	1.419243
O4	C13	1.199959
O5	C20	1.356096
O5	C23	1.370369
N6	C17	1.148724
C7	C9	1.520154
C7	C11	1.510851
C7	C8	1.491853
C7	C10	1.509322
C8	C9	1.510752
C8	C12	1.479471
C8	H29	1.087711
C9	H30	1.083542
C9	C13	1.475010
C10	H32	1.091208
C10	H33	1.086675
C10	H31	1.091410
C11	H35	1.090704
C11	H34	1.091751
C11	H36	1.090132
C12	H37	1.083928
C12	C14	1.326718
C15	C16	1.506821
C15	C17	1.469554
C15	H38	1.094348
C16	C19	1.384574
C16	C18	1.390062
C18	C20	1.386386
C18	H39	1.083072
C19	C21	1.389137
C19	H40	1.082436
C20	C22	1.392787
C21	H41	1.081597
C21	C22	1.381338
C22	H42	1.081967
C23	C24	1.385335
C23	C25	1.388686
C24	C26	1.387570
C24	H43	1.082033
C25	H44	1.082636
C25	C27	1.385423
C26	H45	1.081868
C26	C28	1.386154
C27	C28	1.388058
C27	H46	1.081700
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.65922356	Eh
Nuclear Repulsion	2799.52700027	Eh
Electronic Energy	-4850.18622383	Eh
One Electron Energy	-8374.87823457	Eh
Two Electron Energy	3524.69201073	Eh
Potential Energy	-4095.19681982	Eh
Kinetic Energy	2044.53759626	Eh
Virial Ratio	2.00299414
Dispersion correction	-0.024236122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.30391	-18.10570	0.19820
y	5.21636	-4.67531	0.54105
z	12.62857	-10.92598	1.70259
μ [Debye]			4.56875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65922356	Eh
Final Single Point Energy	-2050.68345969
Nuclear Repulsion	2799.52700027	Eh
Dispersion correction	-0.024236122	Eh

Report data

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