Cypermethrin_beta_CONF55_gas

Title:	Cypermethrin_beta_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457125
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_CONF55_gas
Cl	-0.788770	0.069558	-2.029471
Cl	-3.067953	-0.500820	-3.713429
O	1.539887	-2.112041	0.137116
O	0.260990	-1.237552	1.753683
O	1.331041	3.458551	0.656576
N	4.815332	-2.494839	-0.176390
C	-1.965938	-3.152337	0.658596
C	-2.062885	-1.818824	0.002400
C	-0.732230	-2.547692	0.016506
C	-2.098652	-3.236187	2.159390
C	-2.530303	-4.353753	-0.062628
C	-2.746967	-1.596076	-1.289172
C	0.365766	-1.903034	0.759358
C	-2.267701	-0.782683	-2.222010
C	2.620576	-1.269401	0.532228
C	2.479030	0.077178	-0.135728
C	3.841921	-1.966127	0.126649
C	2.016746	1.152988	0.606886
C	2.710305	0.210748	-1.500043
C	1.768160	2.366158	-0.024635
C	2.478046	1.429955	-2.113416
C	1.996763	2.507314	-1.385111
C	0.409401	3.300960	1.655865
C	-0.701482	2.480329	1.505167
C	0.596087	4.031428	2.819198
C	-1.621525	2.391189	2.537437
C	-0.339123	3.940512	3.838951
C	-1.447294	3.117908	3.706021
H	-2.100576	-0.973555	0.686119
H	-0.431149	-3.001524	-0.920281
H	-3.147890	-3.372731	2.426691
H	-1.736381	-2.346471	2.667202
H	-1.546113	-4.092950	2.547937
H	-3.597217	-4.459042	0.143247
H	-2.037920	-5.266782	0.273953
H	-2.404691	-4.291990	-1.144035
H	-3.691120	-2.091008	-1.483703
H	2.646528	-1.153732	1.619901
H	1.827350	1.040419	1.666678
H	3.072044	-0.627785	-2.081168
H	2.658671	1.542621	-3.173776
H	1.799249	3.457685	-1.862964
H	-0.847695	1.912970	0.594558
H	1.466306	4.666816	2.917792
H	-2.484126	1.748030	2.422975
H	-0.192818	4.511539	4.746181
H	-2.170375	3.043366	4.506789

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	1.717738
Cl2	C14	1.715861
O3	C13	1.345150
O3	C15	1.426199
O4	C13	1.201052
O5	C23	1.368515
O5	C20	1.359575
N6	C17	1.148433
C7	C8	1.489379
C7	C10	1.508982
C7	C11	1.510653
C7	C9	1.516546
C8	H29	1.087829
C8	C12	1.478426
C8	C9	1.517264
C9	H30	1.083597
C9	C13	1.474113
C10	H31	1.091327
C10	H32	1.086604
C10	H33	1.091014
C11	H35	1.090573
C11	H36	1.090428
C11	H34	1.091685
C12	C14	1.327212
C12	H37	1.083617
C15	H38	1.094114
C15	C16	1.509793
C15	C17	1.463422
C16	C18	1.386560
C16	C19	1.390210
C18	C20	1.390106
C18	H39	1.082452
C19	H40	1.082450
C19	C21	1.384426
C20	C22	1.386751
C21	C22	1.386638
C21	H41	1.081519
C22	H42	1.081924
C23	C25	1.386282
C23	C24	1.389319
C24	C26	1.385643
C24	H43	1.082813
C25	H44	1.081998
C25	C27	1.386643
C26	C28	1.387107
C26	H45	1.082052
C27	H46	1.081916
C27	C28	1.386503
C28	H47	1.081495

Total SCF energy

	Value	Units
Total Energy	-2050.65836386	Eh
Nuclear Repulsion	2944.73685944	Eh
Electronic Energy	-4995.39522330	Eh
One Electron Energy	-8664.82031987	Eh
Two Electron Energy	3669.42509657	Eh
Potential Energy	-4095.20254929	Eh
Kinetic Energy	2044.54418543	Eh
Virial Ratio	2.00299048
Dispersion correction	-0.028777392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90851	5.14753	-1.76098
y	-8.37606	8.28394	-0.09212
z	23.35561	-23.05449	0.30112
μ [Debye]			4.54705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65836386	Eh
Final Single Point Energy	-2050.68714125
Nuclear Repulsion	2944.73685944	Eh
Dispersion correction	-0.028777392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License