Cypermethrin_zeta_CONF10_gas

Title:	Cypermethrin_zeta_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457887
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_zeta_CONF10_gas
Cl	-2.298057	-0.040296	-0.978052
Cl	-4.276702	0.297790	1.090811
O	1.734341	1.743104	-0.321613
O	2.484881	2.200327	1.734801
O	0.608601	-3.078710	0.901577
N	3.032939	0.746934	-3.188557
C	-0.445870	3.867415	0.439846
C	-0.927793	2.457664	0.276571
C	0.241055	2.750608	1.198328
C	0.225611	4.519203	-0.744620
C	-1.232018	4.843587	1.281274
C	-2.179986	1.940246	0.840846
C	1.599225	2.228369	0.930148
C	-2.826316	0.878495	0.372608
C	2.914730	1.010210	-0.590981
C	2.902943	-0.354050	0.063011
C	2.966601	0.873128	-2.048946
C	1.720519	-1.080765	0.129257
C	4.081042	-0.868833	0.579251
C	1.730927	-2.336137	0.723230
C	4.079165	-2.127121	1.161250
C	2.911183	-2.864354	1.233349
C	-0.387212	-3.125869	-0.031740
C	-0.144131	-3.091912	-1.398689
C	-1.678828	-3.286577	0.450747
C	-1.210089	-3.216957	-2.277973
C	-2.730285	-3.423970	-0.439409
C	-2.503155	-3.387504	-1.807192
H	-0.648396	2.006862	-0.667134
H	0.034651	2.744958	2.262703
H	-0.519428	5.033807	-1.353554
H	0.738556	3.809063	-1.389492
H	0.953507	5.262882	-0.415215
H	-1.651842	4.392253	2.179774
H	-2.055504	5.268831	0.705445
H	-0.591615	5.665301	1.604755
H	-2.604977	2.427732	1.709366
H	3.802895	1.563431	-0.267110
H	0.796362	-0.673743	-0.263765
H	4.994004	-0.288935	0.538847
H	4.994366	-2.535125	1.568141
H	2.898841	-3.843734	1.692720
H	0.861794	-2.978702	-1.781845
H	-1.849170	-3.308059	1.518873
H	-1.019143	-3.190634	-3.342694
H	-3.735244	-3.547152	-0.058564
H	-3.326904	-3.487102	-2.500572

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	1.716833
Cl2	C14	1.719492
O3	C13	1.349312
O3	C15	1.415278
O4	C13	1.196929
O5	C20	1.357512
O5	C23	1.365631
N6	C17	1.148494
C7	C8	1.498768
C7	C11	1.509616
C7	C9	1.514734
C7	C10	1.509528
C8	H29	1.082527
C8	C12	1.467690
C8	C9	1.517122
C9	H30	1.084218
C9	C13	1.479622
C10	H33	1.091512
C10	H32	1.087783
C10	H31	1.091192
C11	H35	1.091119
C11	H34	1.089613
C11	H36	1.090857
C12	H37	1.082861
C12	C14	1.328271
C15	C17	1.465314
C15	H38	1.095346
C15	C16	1.512961
C16	C18	1.389471
C16	C19	1.385432
C18	C20	1.388838
C18	H39	1.083605
C19	H40	1.082319
C19	C21	1.386368
C20	C22	1.390050
C21	C22	1.383074
C21	H41	1.081490
C22	H42	1.081831
C23	C25	1.388126
C23	C24	1.388809
C24	C26	1.387459
C24	H43	1.082363
C25	H44	1.081837
C25	C27	1.384491
C26	H45	1.082028
C26	C28	1.386629
C27	H46	1.081739
C27	C28	1.386992
C28	H47	1.081322

Total SCF energy

	Value	Units
Total Energy	-2050.65643298	Eh
Nuclear Repulsion	2944.65489505	Eh
Electronic Energy	-4995.31132803	Eh
One Electron Energy	-8664.79967875	Eh
Two Electron Energy	3669.48835072	Eh
Potential Energy	-4095.19922915	Eh
Kinetic Energy	2044.54279617	Eh
Virial Ratio	2.00299022
Dispersion correction	-0.028449439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92654	-11.33311	-0.40657
y	13.02462	-12.41525	0.60937
z	1.41776	-0.62360	0.79416
μ [Debye]			2.74624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65643298	Eh
Final Single Point Energy	-2050.68488242
Nuclear Repulsion	2944.65489505	Eh
Dispersion correction	-0.028449439	Eh

Report data

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