Cyphenothrin_RR_CONF112_gas

Title:	Cyphenothrin_RR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458354
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF112_gas
O	-1.260451	1.906905	-0.550204
O	0.397002	0.502252	-1.089732
O	-1.976600	-3.658867	0.297764
N	-4.260861	2.501450	-1.796488
C	1.738041	1.908930	1.382700
C	2.344785	2.420731	0.114388
C	0.845569	2.426819	0.262018
C	1.809394	0.431261	1.683089
C	1.777344	2.772191	2.619793
C	3.069157	3.715830	0.024935
C	0.022377	1.498147	-0.531749
C	4.285931	3.945941	0.519593
C	5.080243	2.915045	1.261234
C	4.957668	5.275554	0.357699
C	-2.201187	1.026711	-1.156453
C	-2.586544	-0.082992	-0.207785
C	-3.350163	1.862855	-1.510775
C	-2.106298	-1.363528	-0.438817
C	-3.360130	0.190160	0.913410
C	-2.392728	-2.377088	0.468105
C	-3.653595	-0.832427	1.799914
C	-3.167963	-2.112722	1.588928
C	-0.817313	-3.924446	-0.377937
C	-0.847467	-4.934862	-1.326512
C	0.365107	-3.252097	-0.096309
C	0.317732	-5.277230	-1.996024
C	1.518894	-3.595835	-0.781970
C	1.502227	-4.606757	-1.732128
H	2.709455	1.641128	-0.550865
H	0.377127	3.384218	0.463075
H	1.866182	-0.181783	0.786426
H	2.697911	0.224677	2.283270
H	0.942327	0.105922	2.261698
H	2.705737	2.610561	3.170813
H	1.717639	3.834293	2.387579
H	0.949188	2.522827	3.285202
H	2.568435	4.516769	-0.511239
H	6.035434	2.732476	0.762638
H	5.320102	3.262039	2.269497
H	4.562770	1.961762	1.347744
H	5.198532	5.714218	1.329268
H	5.903366	5.173747	-0.180121
H	4.337179	5.985715	-0.187137
H	-1.795386	0.604463	-2.081093
H	-1.496889	-1.560994	-1.310955
H	-3.739427	1.188432	1.090504
H	-4.261794	-0.631448	2.671516
H	-3.388732	-2.911984	2.284035
H	-1.777980	-5.448013	-1.530616
H	0.386667	-2.463350	0.644733
H	0.293617	-6.067558	-2.734512
H	2.438266	-3.067511	-0.567608
H	2.407381	-4.870740	-2.261722

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.346503
O1	C15	1.423820
O2	C11	1.201456
O3	C23	1.367863
O3	C20	1.358358
N4	C17	1.148393
C5	C7	1.523366
C5	C8	1.509580
C5	C6	1.496227
C5	C9	1.509027
C6	C7	1.506479
C6	H29	1.087808
C6	C10	1.486606
C7	C11	1.473140
C7	H30	1.084654
C8	H31	1.087682
C8	H32	1.091951
C8	H33	1.091989
C9	H34	1.091632
C9	H35	1.088829
C9	H36	1.091235
C10	C12	1.333483
C10	H37	1.086144
C12	C14	1.498436
C12	C13	1.497902
C13	H38	1.092849
C13	H39	1.092946
C13	H40	1.088123
C14	H43	1.089120
C14	H42	1.092685
C14	H41	1.092881
C15	H44	1.094498
C15	C17	1.464523
C15	C16	1.509938
C16	C19	1.389290
C16	C18	1.387006
C18	H45	1.082126
C18	C20	1.389911
C19	C21	1.384809
C19	H46	1.082486
C20	C22	1.388209
C21	H47	1.081660
C21	C22	1.385463
C22	H48	1.082004
C23	C25	1.389059
C23	C24	1.386234
C24	C26	1.386777
C24	H49	1.082052
C25	H50	1.082465
C25	C27	1.385464
C26	H51	1.081926
C26	C28	1.386436
C27	C28	1.387459
C27	H52	1.081814
C28	H53	1.081416

Total SCF energy

	Value	Units
Total Energy	-1210.08248398	Eh
Nuclear Repulsion	2506.11275677	Eh
Electronic Energy	-3716.19524075	Eh
One Electron Energy	-6623.10123683	Eh
Two Electron Energy	2906.90599608	Eh
Potential Energy	-2414.85829042	Eh
Kinetic Energy	1204.77580643	Eh
Virial Ratio	2.00440470
Dispersion correction	-0.027526853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.98226	-33.31198	1.67028
y	16.51340	-16.77236	-0.25896
z	13.98786	-13.03870	0.94916
μ [Debye]			4.92729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08248398	Eh
Final Single Point Energy	-1210.11001084
Nuclear Repulsion	2506.11275677	Eh
Dispersion correction	-0.027526853	Eh

Report data

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