Cypermethrin_theta_CONF39_gas

Title:	Cypermethrin_theta_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457597
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_CONF39_gas
Cl	3.431872	-1.330351	-1.157944
Cl	4.822821	-0.534711	1.246705
O	-1.860334	-1.288672	0.514456
O	-2.225515	-2.587405	2.304752
O	-1.095626	3.597540	0.336325
N	-4.384441	-2.072138	-1.517727
C	0.662989	-3.076522	0.217760
C	0.963900	-1.663818	0.613687
C	-0.030581	-2.456533	1.421714
C	-0.083331	-3.324860	-1.069745
C	1.666778	-4.156906	0.539608
C	2.245223	-1.263530	1.235387
C	-1.475146	-2.147314	1.482491
C	3.356160	-1.077707	0.538614
C	-3.202574	-0.858663	0.476349
C	-3.261594	0.647846	0.312935
C	-3.862687	-1.538158	-0.644880
C	-2.105178	1.408394	0.386467
C	-4.494340	1.258044	0.126536
C	-2.184953	2.790456	0.258778
C	-4.559899	2.637518	0.014726
C	-3.412999	3.410595	0.074994
C	0.152118	3.075522	0.116771
C	1.088102	3.155985	1.135079
C	0.486385	2.519992	-1.111860
C	2.375738	2.686013	0.916733
C	1.772261	2.043685	-1.313344
C	2.721266	2.128130	-0.304007
H	0.547471	-0.908219	-0.047216
H	0.318953	-2.841907	2.373710
H	-0.738469	-2.506283	-1.356691
H	-0.687904	-4.230795	-1.000884
H	0.633182	-3.467473	-1.880292
H	2.422695	-4.219679	-0.244805
H	1.172207	-5.126933	0.606119
H	2.186210	-3.982629	1.481556
H	2.281054	-1.072488	2.300944
H	-3.721229	-1.152277	1.395580
H	-1.146120	0.937094	0.543726
H	-5.398914	0.666315	0.060244
H	-5.517873	3.117864	-0.131436
H	-3.460949	4.487081	-0.020032
H	0.808635	3.591796	2.085323
H	-0.250418	2.464565	-1.903268
H	3.109975	2.751164	1.708724
H	2.036562	1.610357	-2.268658
H	3.725786	1.764740	-0.470974

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	1.716936
Cl2	C14	1.716780
O3	C15	1.409953
O3	C13	1.350084
O4	C13	1.197016
O5	C23	1.370245
O5	C20	1.357951
N6	C17	1.148575
C7	C11	1.509440
C7	C8	1.497678
C7	C10	1.508753
C7	C9	1.521490
C8	C12	1.479368
C8	H29	1.086801
C8	C9	1.506751
C9	C13	1.478539
C9	H30	1.084889
C10	H31	1.087020
C10	H32	1.091315
C10	H33	1.091199
C11	H35	1.090860
C11	H36	1.089701
C11	H34	1.091171
C12	H37	1.083140
C12	C14	1.324464
C15	C16	1.516495
C15	H38	1.095535
C15	C17	1.467861
C16	C18	1.386051
C16	C19	1.388074
C18	H39	1.080114
C18	C20	1.390239
C19	C21	1.385550
C19	H40	1.082955
C20	C22	1.387965
C21	C22	1.384435
C21	H41	1.081577
C22	H42	1.081735
C23	C24	1.385457
C23	C25	1.389202
C24	C26	1.388004
C24	H43	1.082126
C25	C27	1.385980
C25	H44	1.082718
C26	H45	1.081942
C26	C28	1.385940
C27	H46	1.081782
C27	C28	1.387985
C28	H47	1.081199

Total SCF energy

	Value	Units
Total Energy	-2050.65656336	Eh
Nuclear Repulsion	2929.93870948	Eh
Electronic Energy	-4980.59527284	Eh
One Electron Energy	-8634.67771435	Eh
Two Electron Energy	3654.08244151	Eh
Potential Energy	-4095.19543111	Eh
Kinetic Energy	2044.53886775	Eh
Virial Ratio	2.00299221
Dispersion correction	-0.030227838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.20584	14.18435	0.97851
y	-3.91153	4.48115	0.56962
z	-0.72668	1.17824	0.45156
μ [Debye]			3.09834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65656336	Eh
Final Single Point Energy	-2050.6867912
Nuclear Repulsion	2929.93870948	Eh
Dispersion correction	-0.030227838	Eh

Report data

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