Cyphenothrin_RR_CONF228_gas

Title:	Cyphenothrin_RR_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458401
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_CONF228_gas
O	-1.321777	2.256204	0.168764
O	-1.131336	2.212437	-2.055854
O	-0.512389	-2.600057	1.161095
N	-3.880934	2.138982	2.267350
C	1.201706	4.010270	0.133722
C	1.539853	2.600503	0.482650
C	0.749395	2.884154	-0.782754
C	0.219539	4.771738	0.991630
C	2.285970	4.891874	-0.442441
C	2.930115	2.081778	0.398517
C	-0.639459	2.433731	-0.984573
C	3.289439	0.873134	-0.036656
C	2.321177	-0.160437	-0.522969
C	4.726401	0.447452	-0.047464
C	-2.590121	1.637606	0.051304
C	-2.465784	0.145997	-0.158243
C	-3.295764	1.926495	1.301977
C	-1.534784	-0.572930	0.579726
C	-3.271039	-0.496657	-1.083642
C	-1.415367	-1.939171	0.386245
C	-3.155066	-1.868064	-1.256175
C	-2.232310	-2.597410	-0.527021
C	0.278230	-3.569425	0.613898
C	0.815790	-3.458656	-0.662870
C	0.580662	-4.663051	1.412617
C	1.660505	-4.452963	-1.131835
C	1.432440	-5.645355	0.932654
C	1.973147	-5.548644	-0.340983
H	0.947723	2.189637	1.296559
H	1.308341	2.812033	-1.708476
H	0.763873	5.324956	1.759115
H	-0.337918	5.499395	0.399132
H	-0.496618	4.132493	1.500961
H	2.977598	4.340169	-1.078821
H	1.850689	5.693516	-1.040767
H	2.867967	5.355342	0.356796
H	3.709280	2.747579	0.759121
H	2.330783	-1.031746	0.136912
H	1.296033	0.199371	-0.578475
H	2.604595	-0.523623	-1.513928
H	5.045369	0.174215	-1.056240
H	5.390866	1.230881	0.314536
H	4.876809	-0.437294	0.575733
H	-3.165371	2.077376	-0.770084
H	-0.897155	-0.085955	1.307198
H	-3.981272	0.067301	-1.674080
H	-3.787746	-2.375173	-1.971891
H	-2.146903	-3.667049	-0.667630
H	0.585202	-2.604363	-1.286396
H	0.153368	-4.733042	2.404202
H	2.080793	-4.363506	-2.124846
H	1.668210	-6.495268	1.559290
H	2.634861	-6.318814	-0.712967

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	C15	1.416036
O1	C11	1.351762
O2	C11	1.199399
O3	C20	1.361078
O3	C23	1.365349
N4	C17	1.148703
C5	C9	1.511561
C5	C6	1.491153
C5	C7	1.520740
C5	C8	1.510130
C6	H29	1.087142
C6	C10	1.486265
C6	C7	1.518726
C7	C11	1.473950
C7	H30	1.083782
C8	H31	1.091505
C8	H33	1.086707
C8	H32	1.091465
C9	H34	1.089820
C9	H35	1.090914
C9	H36	1.091926
C10	H37	1.086473
C10	C12	1.333908
C12	C14	1.498727
C12	C13	1.497431
C13	H39	1.087871
C13	H38	1.093030
C13	H40	1.092808
C14	H42	1.089183
C14	H43	1.092599
C14	H41	1.092716
C15	H44	1.094983
C15	C16	1.511379
C15	C17	1.464777
C16	C19	1.384848
C16	C18	1.388602
C18	C20	1.385031
C18	H45	1.083019
C19	H46	1.082172
C19	C21	1.387074
C20	C22	1.390945
C21	C22	1.383868
C21	H47	1.081523
C22	H48	1.082217
C23	C25	1.387600
C23	C24	1.389740
C24	C26	1.386405
C24	H49	1.082484
C25	H50	1.081998
C25	C27	1.385933
C26	H51	1.081996
C26	C28	1.386978
C27	C28	1.387036
C27	H52	1.081948
C28	H53	1.081388

Total SCF energy

	Value	Units
Total Energy	-1210.07862847	Eh
Nuclear Repulsion	2554.53594380	Eh
Electronic Energy	-3764.61457227	Eh
One Electron Energy	-6719.75713653	Eh
Two Electron Energy	2955.14256426	Eh
Potential Energy	-2414.85118576	Eh
Kinetic Energy	1204.77255729	Eh
Virial Ratio	2.00440421
Dispersion correction	-0.029152698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.99066	-25.68127	1.30939
y	9.06335	-9.79305	-0.72970
z	-4.07687	3.23584	-0.84103
μ [Debye]			4.36887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07862847	Eh
Final Single Point Energy	-1210.10778117
Nuclear Repulsion	2554.5359438	Eh
Dispersion correction	-0.029152698	Eh

Report data

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