Cypermethrin_theta_CONF73_gas

Title:	Cypermethrin_theta_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421555
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_CONF73_gas
Cl	1.852134	-5.674758	1.449445
Cl	2.989825	-6.570125	-1.044456
O	-1.475632	-0.859297	-1.370742
O	-1.276294	-1.722537	0.683665
O	-0.132927	3.870891	-0.208642
N	-3.912819	0.523740	-3.128545
C	1.761824	-1.582680	-0.254300
C	1.280199	-2.997680	-0.093651
C	0.475089	-2.027685	-0.923359
C	1.716934	-0.682776	0.957104
C	2.919664	-1.277702	-1.173814
C	1.941023	-4.130294	-0.754628
C	-0.829671	-1.556306	-0.416241
C	2.219546	-5.296542	-0.185201
C	-2.654879	-0.188069	-0.951738
C	-2.337809	1.013796	-0.092595
C	-3.344709	0.206760	-2.182152
C	-1.398671	1.936074	-0.529301
C	-2.976511	1.182700	1.125819
C	-1.091296	3.032538	0.265032
C	-2.671185	2.286894	1.904250
C	-1.729638	3.213483	1.487713
C	-0.027139	5.129680	0.323123
C	1.101981	5.448825	1.059113
C	-1.018733	6.073974	0.095526
C	1.240842	6.731588	1.570264
C	-0.872241	7.349676	0.616523
C	0.254677	7.682109	1.355981
H	0.850214	-3.216708	0.876949
H	0.528928	-2.126042	-2.002195
H	1.571665	0.358217	0.661810
H	2.664603	-0.746780	1.493977
H	0.924988	-0.945833	1.654137
H	3.868661	-1.458459	-0.666679
H	2.896806	-0.228710	-1.472333
H	2.914652	-1.872877	-2.086207
H	2.225115	-4.023612	-1.794318
H	-3.313858	-0.867943	-0.401468
H	-0.898194	1.817027	-1.482709
H	-3.694887	0.451478	1.471767
H	-3.160456	2.423938	2.859091
H	-1.493689	4.061432	2.116334
H	1.864936	4.699343	1.223724
H	-1.892995	5.812539	-0.487005
H	2.122888	6.984441	2.143445
H	-1.642275	8.088615	0.439249
H	0.364980	8.679870	1.758431

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	1.717587
Cl2	C14	1.718622
O3	C13	1.346907
O3	C15	1.420118
O4	C13	1.198707
O5	C23	1.370589
O5	C20	1.358556
N6	C17	1.148427
C7	C8	1.503328
C7	C9	1.517022
C7	C10	1.509749
C7	C11	1.509672
C8	C12	1.468466
C8	H29	1.083939
C8	C9	1.509141
C9	H30	1.084647
C9	C13	1.477080
C10	H31	1.091773
C10	H32	1.091057
C10	H33	1.087305
C11	H34	1.091079
C11	H35	1.090881
C11	H36	1.089367
C12	C14	1.327387
C12	H37	1.083072
C15	C17	1.464812
C15	C16	1.511006
C15	H38	1.095116
C16	C18	1.386827
C16	C19	1.386002
C18	C20	1.388408
C18	H39	1.083345
C19	H40	1.081864
C19	C21	1.385072
C20	C22	1.391104
C21	C22	1.385129
C21	H41	1.081614
C22	H42	1.081598
C23	C25	1.388074
C23	C24	1.385080
C24	H43	1.082091
C24	C26	1.387818
C25	H44	1.082601
C25	C27	1.385754
C26	C28	1.386336
C26	H45	1.081886
C27	C28	1.388256
C27	H46	1.081855
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.66084965	Eh
Nuclear Repulsion	2695.63260963	Eh
Electronic Energy	-4746.29345928	Eh
One Electron Energy	-8166.49744208	Eh
Two Electron Energy	3420.20398279	Eh
Potential Energy	-4095.20034709	Eh
Kinetic Energy	2044.53949744	Eh
Virial Ratio	2.00299400
Dispersion correction	-0.024020738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45423	1.38767	0.93343
y	42.59061	-41.37348	1.21713
z	5.30417	-4.24851	1.05566
μ [Debye]			4.73287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66084965	Eh
Final Single Point Energy	-2050.68487039
Nuclear Repulsion	2695.63260963	Eh
Dispersion correction	-0.024020738	Eh

Report data

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