Cypermethrin_theta_CONF162_gas

Title:	Cypermethrin_theta_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457531
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_theta_CONF162_gas
Cl	0.830338	-4.013389	-2.103447
Cl	3.615219	-4.616296	-2.569732
O	-1.167839	-0.461517	-0.692700
O	-0.998213	-1.823080	1.084961
O	-1.079888	4.328816	0.661913
N	-3.869891	-1.026134	-2.562762
C	2.033476	-0.978046	0.778704
C	1.820855	-2.386582	0.335999
C	0.935874	-1.303937	-0.226675
C	1.690060	-0.601980	2.198350
C	3.201664	-0.201204	0.219578
C	2.791805	-3.078850	-0.540155
C	-0.486877	-1.263150	0.156984
C	2.454934	-3.806085	-1.596958
C	-2.540799	-0.241751	-0.451853
C	-2.818879	1.218222	-0.145549
C	-3.272991	-0.680151	-1.644730
C	-1.780358	2.094513	0.122732
C	-4.136112	1.660322	-0.100484
C	-2.067728	3.417398	0.441477
C	-4.405680	2.981998	0.210123
C	-3.376867	3.867888	0.488763
C	0.030424	3.954089	1.364222
C	-0.071802	3.319245	2.596282
C	1.271831	4.275041	0.836901
C	1.081778	3.012205	3.299944
C	2.418874	3.965296	1.553665
C	2.330451	3.330840	2.783551
H	1.328254	-3.028897	1.062289
H	1.136087	-0.983786	-1.242531
H	2.565016	-0.748901	2.834363
H	0.879139	-1.196589	2.612076
H	1.410757	0.450667	2.264281
H	2.999650	0.870200	0.264155
H	3.418282	-0.457261	-0.817856
H	4.104104	-0.390022	0.804578
H	3.844479	-3.019162	-0.289335
H	-2.878865	-0.856153	0.390381
H	-0.750400	1.769165	0.070097
H	-4.951567	0.982173	-0.319021
H	-5.430305	3.326950	0.240517
H	-3.580581	4.901769	0.733225
H	-1.043625	3.076459	3.007009
H	1.332110	4.772670	-0.122028
H	1.001461	2.523792	4.262221
H	3.386827	4.222097	1.143926
H	3.226558	3.090740	3.339396

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	1.714298
Cl2	C14	1.717263
O3	C15	1.411143
O3	C13	1.352142
O4	C13	1.198385
O5	C23	1.366181
O5	C20	1.362022
N6	C17	1.148380
C7	C9	1.523720
C7	C8	1.491700
C7	C10	1.508229
C7	C11	1.510221
C8	C9	1.507287
C8	H29	1.087530
C8	C12	1.479738
C9	H30	1.083764
C9	C13	1.474136
C10	H31	1.091626
C10	H33	1.091065
C10	H32	1.087346
C11	H36	1.091914
C11	H34	1.091194
C11	H35	1.090302
C12	H37	1.083788
C12	C14	1.326343
C15	C17	1.466716
C15	C16	1.517456
C15	H38	1.095964
C16	C19	1.390175
C16	C18	1.385058
C18	C20	1.390757
C18	H39	1.081404
C19	C21	1.384186
C19	H40	1.082872
C20	C22	1.385288
C21	C22	1.385964
C21	H41	1.081560
C22	H42	1.081744
C23	C24	1.389766
C23	C25	1.386423
C24	H43	1.082627
C24	C26	1.385699
C25	C27	1.387588
C25	H44	1.082041
C26	H45	1.082116
C26	C28	1.388299
C27	C28	1.386713
C27	H46	1.082019
C28	H47	1.081489

Total SCF energy

	Value	Units
Total Energy	-2050.65855907	Eh
Nuclear Repulsion	2827.01850939	Eh
Electronic Energy	-4877.67706847	Eh
One Electron Energy	-8429.07577161	Eh
Two Electron Energy	3551.39870314	Eh
Potential Energy	-4095.18794724	Eh
Kinetic Energy	2044.52938817	Eh
Virial Ratio	2.00299784
Dispersion correction	-0.026976331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16932	-2.84102	1.32830
y	29.61918	-28.51969	1.09949
z	25.69829	-24.19139	1.50689
μ [Debye]			5.82065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65855907	Eh
Final Single Point Energy	-2050.68553541
Nuclear Repulsion	2827.01850939	Eh
Dispersion correction	-0.026976331	Eh

Report data

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