Cypermethrin_theta_CONF41_gas

Title:	Cypermethrin_theta_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421580
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_theta_CONF41_gas
Cl	2.458821	0.242855	2.254806
Cl	4.076789	-1.915530	3.266480
O	-1.571133	-1.309288	-0.045450
O	-2.254211	-3.434939	0.067462
O	-1.120262	3.671508	-0.830950
N	-3.575285	-1.306732	-2.752465
C	1.079470	-2.656665	-0.927006
C	1.169104	-1.974566	0.410287
C	0.069953	-2.986421	0.152622
C	0.695286	-1.813513	-2.120080
C	2.045076	-3.763060	-1.281588
C	2.224991	-2.297676	1.377074
C	-1.363502	-2.634408	0.057653
C	2.832087	-1.435890	2.183636
C	-2.901602	-0.863066	-0.262756
C	-2.930378	0.612332	0.043004
C	-3.280695	-1.125949	-1.656913
C	-2.022071	1.450398	-0.591153
C	-3.826927	1.116794	0.969778
C	-1.988557	2.796380	-0.263206
C	-3.809309	2.474224	1.263462
C	-2.889708	3.313304	0.663147
C	0.070929	3.217470	-1.332315
C	0.936929	2.451655	-0.561182
C	0.412186	3.586354	-2.623333
C	2.148978	2.049496	-1.099306
C	1.634771	3.188736	-3.145460
C	2.503019	2.415765	-2.390488
H	0.851893	-0.938814	0.407353
H	0.196973	-3.965619	0.600561
H	0.105613	-2.390423	-2.834389
H	1.596929	-1.472912	-2.630905
H	0.128565	-0.925188	-1.853380
H	1.639065	-4.365955	-2.094791
H	2.247569	-4.440846	-0.453109
H	2.998160	-3.350431	-1.615712
H	2.553637	-3.327181	1.447913
H	-3.602951	-1.399702	0.382994
H	-1.340547	1.053239	-1.332662
H	-4.531539	0.461384	1.465202
H	-4.507877	2.877801	1.983704
H	-2.859139	4.367510	0.903891
H	0.669605	2.170668	0.449782
H	-0.274658	4.183844	-3.208089
H	2.822450	1.453987	-0.497359
H	1.902581	3.480884	-4.152142
H	3.453641	2.105153	-2.802157

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	1.721214
Cl2	C14	1.718106
O3	C13	1.345245
O3	C15	1.420029
O4	C13	1.197626
O5	C20	1.357247
O5	C23	1.369837
N6	C17	1.148782
C7	C8	1.503877
C7	C10	1.510605
C7	C11	1.510706
C7	C9	1.514417
C8	C12	1.467643
C8	H29	1.083242
C8	C9	1.516039
C9	H30	1.084256
C9	C13	1.479096
C10	H32	1.090831
C10	H33	1.086933
C10	H31	1.091227
C11	H34	1.090700
C11	H36	1.090995
C11	H35	1.089392
C12	C14	1.327322
C12	H37	1.083008
C15	C16	1.507022
C15	C17	1.468500
C15	H38	1.094012
C16	C19	1.384627
C16	C18	1.389076
C18	C20	1.385763
C18	H39	1.082611
C19	C21	1.388948
C19	H40	1.082352
C20	C22	1.391910
C21	C22	1.382063
C21	H41	1.081490
C22	H42	1.081777
C23	C25	1.385373
C23	C24	1.389631
C24	C26	1.385775
C24	H43	1.082804
C25	C27	1.387599
C25	H44	1.081984
C26	H45	1.081913
C26	C28	1.388038
C27	H46	1.081888
C27	C28	1.386117
C28	H47	1.081496

Total SCF energy

	Value	Units
Total Energy	-2050.65817721	Eh
Nuclear Repulsion	2888.48812082	Eh
Electronic Energy	-4939.14629803	Eh
One Electron Energy	-8551.76218373	Eh
Two Electron Energy	3612.61588570	Eh
Potential Energy	-4095.19064098	Eh
Kinetic Energy	2044.53246377	Eh
Virial Ratio	2.00299614
Dispersion correction	-0.027876876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80346	6.76396	0.96050
y	-1.42774	1.82674	0.39900
z	-22.09369	22.61321	0.51952
μ [Debye]			2.95512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65817721	Eh
Final Single Point Energy	-2050.68605408
Nuclear Repulsion	2888.48812082	Eh
Dispersion correction	-0.027876876	Eh

Report data

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