Cyphenothrin_RR_CONF702_gas

Title:	Cyphenothrin_RR_CONF702_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458543
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_CONF702_gas
O	-0.894892	1.218486	-0.129231
O	-0.960659	3.304879	0.670723
O	-1.781799	-3.802886	-0.654354
N	-2.127582	0.722081	2.979201
C	1.614757	3.700804	-1.086486
C	2.025984	3.386598	0.310381
C	1.027843	2.483652	-0.389699
C	0.770800	4.923329	-1.349184
C	2.569652	3.383039	-2.212975
C	3.383231	2.878029	0.634183
C	-0.355979	2.434736	0.106744
C	3.659698	1.843454	1.429348
C	2.616356	1.025264	2.128381
C	5.074867	1.418438	1.681890
C	-2.198818	0.985623	0.375352
C	-2.714755	-0.283296	-0.253253
C	-2.151891	0.856277	1.838680
C	-1.972201	-1.452600	-0.136334
C	-3.916110	-0.275885	-0.941853
C	-2.434043	-2.614915	-0.734389
C	-4.379172	-1.451783	-1.517734
C	-3.642851	-2.617120	-1.424917
C	-0.431203	-3.838583	-0.439278
C	0.451970	-3.127514	-1.242132
C	0.038378	-4.658703	0.574070
C	1.814370	-3.238646	-1.014602
C	1.405087	-4.770817	0.782894
C	2.296812	-4.058641	-0.004252
H	1.574559	4.028805	1.063613
H	1.411511	1.529591	-0.731958
H	0.149320	4.785265	-2.235934
H	0.118066	5.177188	-0.518189
H	1.421094	5.779864	-1.535682
H	3.161307	2.488879	-2.017476
H	2.024134	3.225850	-3.144808
H	3.263699	4.210505	-2.373204
H	4.213113	3.420710	0.189644
H	1.619470	1.454739	2.073291
H	2.570909	0.013759	1.715516
H	2.864784	0.915270	3.186091
H	5.223001	0.370834	1.408379
H	5.790863	2.017138	1.120424
H	5.325160	1.500590	2.742224
H	-2.865109	1.820676	0.138355
H	-1.043246	-1.452378	0.420131
H	-4.490583	0.637087	-1.032072
H	-5.318032	-1.455581	-2.054647
H	-3.993654	-3.534357	-1.878985
H	0.080442	-2.495585	-2.038474
H	-0.664816	-5.206251	1.187517
H	2.503044	-2.685658	-1.639615
H	1.771164	-5.414049	1.571767
H	3.361557	-4.145580	0.164416

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	1.351065
O1	C15	1.417410
O2	C11	1.200358
O3	C20	1.357609
O3	C23	1.368079
N4	C17	1.148646
C5	C7	1.520342
C5	C9	1.510555
C5	C6	1.489654
C5	C8	1.508589
C6	C7	1.517138
C6	C10	1.485129
C6	H29	1.087921
C7	H30	1.083778
C7	C11	1.470990
C8	H32	1.086765
C8	H31	1.091616
C8	H33	1.091474
C9	H36	1.091822
C9	H34	1.089861
C9	H35	1.091151
C10	H37	1.086656
C10	C12	1.333817
C12	C14	1.499039
C12	C13	1.498881
C13	H40	1.092047
C13	H38	1.086860
C13	H39	1.093465
C14	H43	1.092567
C14	H41	1.092807
C14	H42	1.089191
C15	C16	1.507147
C15	C17	1.469783
C15	H44	1.094269
C16	C19	1.384731
C16	C18	1.390082
C18	C20	1.386342
C18	H45	1.082872
C19	H46	1.082440
C19	C21	1.388813
C20	C22	1.392139
C21	C22	1.381591
C21	H47	1.081549
C22	H48	1.081926
C23	C25	1.385632
C23	C24	1.389312
C24	H49	1.082371
C24	C26	1.385732
C25	H50	1.081946
C25	C27	1.387109
C26	H51	1.081993
C26	C28	1.387786
C27	H52	1.081703
C27	C28	1.386350
C28	H53	1.081522

Total SCF energy

	Value	Units
Total Energy	-1210.08179565	Eh
Nuclear Repulsion	2510.18286543	Eh
Electronic Energy	-3720.26466107	Eh
One Electron Energy	-6631.30657455	Eh
Two Electron Energy	2911.04191348	Eh
Potential Energy	-2414.85686829	Eh
Kinetic Energy	1204.77507264	Eh
Virial Ratio	2.00440474
Dispersion correction	-0.025921842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.33485	-27.47786	0.85700
y	15.83282	-16.23479	-0.40198
z	-4.00772	2.42414	-1.58358
μ [Debye]			4.68943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08179565	Eh
Final Single Point Energy	-1210.10771749
Nuclear Repulsion	2510.18286543	Eh
Dispersion correction	-0.025921842	Eh

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