Cypermethrin_zeta_CONF49_gas

Title:	Cypermethrin_zeta_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421174
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_CONF49_gas
Cl	-4.462616	3.088790	0.222602
Cl	-3.732184	5.830221	-0.304043
O	1.878857	1.347458	0.274872
O	-0.018371	0.230095	0.675235
O	1.960833	-4.393143	-0.139070
N	4.846380	1.464484	1.740533
C	-0.925013	1.799133	-1.896731
C	-1.532683	2.417877	-0.671084
C	-0.041320	2.175988	-0.721514
C	-1.240203	0.352549	-2.189850
C	-0.755683	2.630530	-3.145686
C	-2.026531	3.803538	-0.662142
C	0.556437	1.142536	0.148250
C	-3.244804	4.182363	-0.295651
C	2.608812	0.349405	0.982440
C	2.869394	-0.853692	0.109190
C	3.858056	0.990856	1.397850
C	2.278994	-2.065991	0.430478
C	3.659712	-0.728285	-1.026294
C	2.477200	-3.164993	-0.397728
C	3.859255	-1.833211	-1.836579
C	3.268042	-3.048432	-1.533093
C	0.805706	-4.530741	0.580468
C	0.786144	-5.503783	1.567766
C	-0.328744	-3.777597	0.305249
C	-0.380659	-5.728807	2.281960
C	-1.484293	-4.004551	1.035994
C	-1.517633	-4.978404	2.023662
H	-2.080008	1.724853	-0.041567
H	0.591092	3.042005	-0.883548
H	-1.433486	-0.230965	-1.293208
H	-0.417783	-0.120423	-2.730134
H	-2.127910	0.295158	-2.821323
H	0.010617	2.194988	-3.788308
H	-0.461352	3.658913	-2.939961
H	-1.688027	2.661729	-3.711535
H	-1.350724	4.590844	-0.973251
H	2.070755	0.047393	1.886549
H	1.659185	-2.146030	1.314173
H	4.124779	0.217887	-1.271695
H	4.479007	-1.749089	-2.719046
H	3.418431	-3.912534	-2.166629
H	1.679707	-6.081149	1.765307
H	-0.313225	-3.017457	-0.465402
H	-0.395218	-6.490545	3.050136
H	-2.366170	-3.414225	0.826448
H	-2.424556	-5.151610	2.586636

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	1.716844
Cl2	C14	1.718443
O3	C15	1.424639
O3	C13	1.344180
O4	C13	1.200277
O5	C23	1.367840
O5	C20	1.357163
N6	C17	1.148277
C7	C9	1.517916
C7	C10	1.509261
C7	C8	1.501438
C7	C11	1.509895
C8	C9	1.511693
C8	C12	1.471062
C8	H29	1.084499
C9	H30	1.084521
C9	C13	1.477100
C10	H32	1.091780
C10	H33	1.090906
C10	H31	1.087113
C11	H35	1.089277
C11	H36	1.091065
C11	H34	1.090814
C12	C14	1.327408
C12	H37	1.083215
C15	C16	1.509275
C15	C17	1.464457
C15	H38	1.094591
C16	C19	1.389120
C16	C18	1.386170
C18	H39	1.082352
C18	C20	1.390330
C19	H40	1.082474
C19	C21	1.384645
C20	C22	1.388550
C21	H41	1.081627
C21	C22	1.385063
C22	H42	1.081969
C23	C24	1.386344
C23	C25	1.389226
C24	H43	1.082048
C24	C26	1.386412
C25	H44	1.082569
C25	C27	1.385926
C26	H45	1.081920
C26	C28	1.386554
C27	H46	1.081712
C27	C28	1.387440
C28	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2050.66120911	Eh
Nuclear Repulsion	2742.35648875	Eh
Electronic Energy	-4793.01769786	Eh
One Electron Energy	-8259.80077361	Eh
Two Electron Energy	3466.78307574	Eh
Potential Energy	-4095.19231929	Eh
Kinetic Energy	2044.53111018	Eh
Virial Ratio	2.00299829
Dispersion correction	-0.024385326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71877	-14.45767	-0.73890
y	-26.23001	25.66027	-0.56974
z	-12.54592	11.42110	-1.12482
μ [Debye]			3.71468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66120911	Eh
Final Single Point Energy	-2050.68559444
Nuclear Repulsion	2742.35648875	Eh
Dispersion correction	-0.024385326	Eh

Report data

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