Cypermethrin_CONF371_octanol

Title:	Cypermethrin_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456842
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_CONF371_octanol
Cl	-0.540849	-4.361419	-1.309700
Cl	-1.680389	-6.721941	-0.097835
O	1.027942	-0.961340	0.096357
O	-1.041253	-0.202632	-0.283311
O	0.697565	4.736431	0.652194
N	3.727087	-0.888802	-1.795798
C	-1.807807	-2.029167	2.139813
C	-2.045207	-2.777333	0.874625
C	-0.697356	-2.127484	1.102062
C	-2.542381	-0.732387	2.373138
C	-1.559042	-2.808928	3.408236
C	-2.138777	-4.253624	0.842521
C	-0.307092	-0.999132	0.243782
C	-1.533616	-5.008188	-0.063218
C	1.566834	0.089937	-0.700461
C	1.876832	1.305340	0.137677
C	2.779124	-0.466422	-1.304352
C	1.133916	2.462834	-0.048044
C	2.868177	1.244889	1.111082
C	1.407788	3.577897	0.736454
C	3.120878	2.360563	1.891714
C	2.400935	3.530142	1.704778
C	0.165877	5.162215	-0.535637
C	0.876564	5.111221	-1.729185
C	-1.103340	5.720774	-0.488061
C	0.295024	5.617210	-2.882770
C	-1.665403	6.236805	-1.646838
C	-0.973552	6.181729	-2.849027
H	-2.674058	-2.271644	0.145511
H	0.116098	-2.792416	1.368397
H	-2.834085	-0.229245	1.454909
H	-1.936386	-0.040327	2.960588
H	-3.454202	-0.930240	2.938986
H	-2.504660	-3.083579	3.879658
H	-0.997840	-2.205359	4.123447
H	-0.993334	-3.725189	3.236064
H	-2.756291	-4.748974	1.583508
H	0.889379	0.352659	-1.518020
H	0.351646	2.486884	-0.796776
H	3.445563	0.340344	1.258456
H	3.893599	2.325776	2.648218
H	2.604807	4.405037	2.309287
H	1.872631	4.687586	-1.766591
H	-1.640521	5.758503	0.451629
H	0.845370	5.573996	-3.814000
H	-2.652546	6.679308	-1.607084
H	-1.417630	6.578586	-3.752425

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	1.719771
Cl2	C14	1.720375
O3	C15	1.424959
O3	C13	1.343681
O4	C13	1.204671
O5	C23	1.369280
O5	C20	1.361513
N6	C17	1.148285
C7	C10	1.508535
C7	C9	1.523054
C7	C11	1.509572
C7	C8	1.488896
C8	C9	1.513517
C8	H29	1.087558
C8	C12	1.479602
C9	C13	1.470418
C9	H30	1.083871
C10	H32	1.091455
C10	H31	1.086917
C10	H33	1.091214
C11	H35	1.091224
C11	H36	1.090506
C11	H34	1.091726
C12	C14	1.325123
C12	H37	1.084323
C15	C16	1.508568
C15	C17	1.464195
C15	H38	1.093787
C16	C19	1.390660
C16	C18	1.387879
C18	C20	1.390614
C18	H39	1.083109
C19	C21	1.384909
C19	H40	1.083188
C20	C22	1.387902
C21	C22	1.386066
C21	H41	1.081946
C22	H42	1.082791
C23	C24	1.390048
C23	C25	1.387503
C24	H43	1.083058
C24	C26	1.387434
C25	C27	1.387432
C25	H44	1.083053
C26	H45	1.082561
C26	C28	1.388922
C27	H46	1.082516
C27	C28	1.388146
C28	H47	1.082048

Solvation input


CPCM Dielectric	-0.02920653Eh
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	-2050.68426271	Eh
Nuclear Repulsion	2734.30401421	Eh
Electronic Energy	-4784.98827692	Eh
One Electron Energy	-8244.32371983	Eh
Two Electron Energy	3459.33544292	Eh
Potential Energy	-4095.16253718	Eh
Kinetic Energy	2044.47827447	Eh
Virial Ratio	2.00303549
Dispersion correction	-0.023918968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21925	4.81861	-1.40064
y	32.89493	-32.18300	0.71192
z	16.07517	-14.45037	1.62480
μ [Debye]			5.74502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68426271	Eh
Final Single Point Energy	-2050.70818168
CPCM Dielectric	-0.02920653	Eh
Nuclear Repulsion	2734.30401421	Eh
Dispersion correction	-0.023918968	Eh

Report data

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