Cypermethrin_CONF85_octanol

Title:	Cypermethrin_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456900
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_CONF85_octanol
Cl	-1.270170	-6.049535	0.199463
Cl	-3.690816	-5.620526	1.707692
O	0.788809	-0.112148	1.268297
O	1.529355	-1.738868	-0.071684
O	1.217822	3.889255	-2.002867
N	2.109550	2.001959	3.422417
C	-1.505121	-1.709455	-0.946082
C	-1.228872	-2.905788	-0.082064
C	-0.814899	-1.526888	0.392225
C	-0.729250	-1.584614	-2.234297
C	-2.903283	-1.148637	-1.043591
C	-2.296525	-3.595100	0.651993
C	0.613485	-1.182911	0.475905
C	-2.394715	-4.906937	0.824763
C	2.109034	0.408368	1.351354
C	2.492117	1.183048	0.112569
C	2.093232	1.295471	2.517292
C	1.640653	2.180806	-0.348720
C	3.676480	0.896107	-0.547385
C	2.003347	2.913279	-1.469401
C	4.017844	1.628208	-1.676702
C	3.191820	2.638507	-2.137375
C	0.401129	4.652797	-1.211057
C	-0.860563	4.945068	-1.708176
C	0.823848	5.174870	0.005635
C	-1.707108	5.768282	-0.979352
C	-0.039024	5.984427	0.729866
C	-1.304753	6.284548	0.244247
H	-0.413993	-3.531802	-0.427982
H	-1.431178	-1.077338	1.162635
H	-0.565639	-0.535343	-2.489534
H	-1.303651	-2.035828	-3.046514
H	0.239005	-2.080938	-2.208082
H	-3.494180	-1.716016	-1.765312
H	-2.867069	-0.112942	-1.386225
H	-3.436949	-1.156078	-0.093962
H	-3.073002	-2.987975	1.101882
H	2.839858	-0.383187	1.546075
H	0.709408	2.384660	0.167217
H	4.327302	0.110745	-0.185003
H	4.939204	1.412778	-2.201305
H	3.461442	3.214550	-3.013606
H	-1.172668	4.536330	-2.660922
H	1.812930	4.960586	0.390920
H	-2.689549	5.998883	-1.370549
H	0.287687	6.387446	1.679760
H	-1.970371	6.919548	0.813844

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	1.720794
Cl2	C14	1.722977
O3	C13	1.343561
O3	C15	1.421559
O4	C13	1.203229
O5	C20	1.361677
O5	C23	1.370017
N6	C17	1.148322
C7	C9	1.516840
C7	C8	1.501350
C7	C10	1.508993
C7	C11	1.509597
C8	C9	1.515813
C8	C12	1.467608
C8	H29	1.084242
C9	H30	1.084171
C9	C13	1.471599
C10	H32	1.092349
C10	H31	1.092192
C10	H33	1.088367
C11	H36	1.089335
C11	H35	1.091501
C11	H34	1.091769
C12	C14	1.326803
C12	H37	1.083475
C15	C16	1.510454
C15	C17	1.465132
C15	H38	1.094796
C16	C19	1.385854
C16	C18	1.390431
C18	H39	1.083958
C18	C20	1.387079
C19	C21	1.388473
C19	H40	1.082443
C20	C22	1.390740
C21	C22	1.383922
C21	H41	1.081907
C22	H42	1.082729
C23	C25	1.389817
C23	C24	1.387233
C24	H43	1.082682
C24	C26	1.387625
C25	C27	1.387242
C25	H44	1.082888
C26	C28	1.387665
C26	H45	1.082313
C27	H46	1.082341
C27	C28	1.388513
C28	H47	1.081995

Solvation input


CPCM Dielectric	-0.03088213Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68688278	Eh
Nuclear Repulsion	2726.19027245	Eh
Electronic Energy	-4776.87715523	Eh
One Electron Energy	-8227.73637069	Eh
Two Electron Energy	3450.85921546	Eh
Potential Energy	-4095.16307395	Eh
Kinetic Energy	2044.47619117	Eh
Virial Ratio	2.00303779
Dispersion correction	-0.023766075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.38120	-4.02909	-0.64789
y	34.88852	-34.32668	0.56184
z	-15.80387	14.57463	-1.22924
μ [Debye]			3.80969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68688278	Eh
Final Single Point Energy	-2050.71064886
CPCM Dielectric	-0.03088213	Eh
Nuclear Repulsion	2726.19027245	Eh
Dispersion correction	-0.023766075	Eh

Report data

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