Cypermethrin_zeta_CONF9_gas

Title:	Cypermethrin_zeta_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458034
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_zeta_CONF9_gas
Cl	-2.349467	0.020158	-1.021979
Cl	-4.134477	0.242298	1.228688
O	1.762146	1.726236	-0.498380
O	2.634149	2.219134	1.501228
O	0.593359	-2.978487	1.032574
N	2.872692	0.593834	-3.397992
C	-0.382550	3.857246	0.375449
C	-0.857853	2.441409	0.242817
C	0.358068	2.749553	1.095051
C	0.215241	4.511668	-0.846580
C	-1.131166	4.827291	1.257399
C	-2.065121	1.902811	0.880187
C	1.701504	2.232503	0.751410
C	-2.753020	0.865344	0.416235
C	2.908739	0.956877	-0.810259
C	2.904730	-0.379111	-0.099348
C	2.872843	0.765308	-2.262506
C	1.711248	-1.068573	0.075146
C	4.098903	-0.900131	0.371838
C	1.725256	-2.287229	0.741251
C	4.100960	-2.125736	1.019395
C	2.920589	-2.822045	1.206841
C	-0.444884	-3.063524	0.148476
C	-1.722526	-3.095807	0.689439
C	-0.254779	-3.188410	-1.221420
C	-2.814430	-3.272543	-0.144163
C	-1.359526	-3.351089	-2.044775
C	-2.639480	-3.400826	-1.513830
H	-0.626953	1.994087	-0.715363
H	0.213509	2.746121	2.169741
H	0.942054	5.273434	-0.558982
H	-0.569250	5.004275	-1.423131
H	0.711937	3.806356	-1.509334
H	-1.986441	5.246404	0.725059
H	-0.481500	5.653854	1.548434
H	-1.501755	4.372178	2.175411
H	-2.411062	2.346480	1.805406
H	3.826508	1.500806	-0.561747
H	0.774877	-0.660647	-0.287381
H	5.022001	-0.349055	0.246595
H	5.029099	-2.537631	1.391618
H	2.911270	-3.772807	1.722921
H	-1.851475	-2.989731	1.758362
H	0.740198	-3.170792	-1.647291
H	-3.808779	-3.293707	0.281037
H	-1.210093	-3.450564	-3.111837
H	-3.493931	-3.531007	-2.163688

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	1.716291
Cl2	C14	1.719503
O3	C13	1.349800
O3	C15	1.415577
O4	C13	1.196759
O5	C20	1.357902
O5	C23	1.366312
N6	C17	1.148360
C7	C8	1.499366
C7	C11	1.509718
C7	C9	1.514373
C7	C10	1.509628
C8	H29	1.082368
C8	C12	1.467591
C8	C9	1.516483
C9	H30	1.084374
C9	C13	1.479949
C10	H33	1.087849
C10	H31	1.091447
C10	H32	1.091100
C11	H34	1.091117
C11	H36	1.089592
C11	H35	1.090859
C12	H37	1.082842
C12	C14	1.328456
C15	H38	1.095407
C15	C17	1.465267
C15	C16	1.513365
C16	C18	1.389318
C16	C19	1.385470
C18	C20	1.388890
C18	H39	1.083799
C19	H40	1.082350
C19	C21	1.386161
C20	C22	1.389828
C21	C22	1.383206
C21	H41	1.081503
C22	H42	1.081838
C23	C24	1.387823
C23	C25	1.388651
C24	H43	1.081886
C24	C26	1.385057
C25	C27	1.387387
C25	H44	1.082430
C26	H45	1.081653
C26	C28	1.386741
C27	H46	1.082057
C27	C28	1.386600
C28	H47	1.081364

Total SCF energy

	Value	Units
Total Energy	-2050.65599776	Eh
Nuclear Repulsion	2953.58661675	Eh
Electronic Energy	-5004.24261450	Eh
One Electron Energy	-8682.67079802	Eh
Two Electron Energy	3678.42818351	Eh
Potential Energy	-4095.19816596	Eh
Kinetic Energy	2044.54216820	Eh
Virial Ratio	2.00299032
Dispersion correction	-0.028877393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82442	-11.18505	-0.36063
y	12.93201	-12.29789	0.63412
z	1.53505	-0.70733	0.82772
μ [Debye]			2.80438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65599776	Eh
Final Single Point Energy	-2050.68487515
Nuclear Repulsion	2953.58661675	Eh
Dispersion correction	-0.028877393	Eh

Report data

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