Cyphenothrin_RR_CONF559_gas

Title:	Cyphenothrin_RR_CONF559_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458511
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_CONF559_gas
O	-0.905685	1.865891	0.687221
O	0.479551	1.713724	-1.065152
O	-0.320512	-3.149653	-1.668715
N	-4.210009	1.926639	0.841824
C	2.609904	2.225133	1.203755
C	2.431300	3.448152	0.368818
C	1.210932	2.773383	0.953367
C	3.057576	0.941354	0.549213
C	3.108965	2.377080	2.621366
C	2.859616	4.785721	0.854514
C	0.271665	2.070538	0.063551
C	2.161398	5.918260	0.762880
C	0.801150	6.010880	0.142649
C	2.710603	7.211896	1.284561
C	-1.882533	1.117241	-0.027464
C	-1.684314	-0.363763	0.183334
C	-3.180866	1.573853	0.473564
C	-1.134586	-1.124384	-0.836214
C	-2.001727	-0.949846	1.403728
C	-0.898739	-2.479614	-0.637638
C	-1.760409	-2.299207	1.590188
C	-1.206887	-3.072407	0.579928
C	-0.493493	-4.501988	-1.781362
C	-1.763049	-5.058236	-1.872968
C	0.636391	-5.300812	-1.855466
C	-1.892847	-6.428122	-2.034878
C	0.492937	-6.670031	-2.027002
C	-0.768590	-7.238822	-2.111159
H	2.550316	3.281749	-0.699665
H	0.747926	3.253770	1.807718
H	2.672636	0.073028	1.087184
H	2.742844	0.858978	-0.488187
H	4.147448	0.884146	0.568984
H	2.767346	1.544461	3.238155
H	4.200647	2.379131	2.645858
H	2.765878	3.300773	3.087009
H	3.849127	4.830982	1.301432
H	0.060153	6.344905	0.873351
H	0.799380	6.753130	-0.659148
H	0.457673	5.070294	-0.280304
H	3.694093	7.088600	1.736179
H	2.796957	7.952246	0.485634
H	2.046240	7.643671	2.037245
H	-1.839374	1.350057	-1.095826
H	-0.870175	-0.672651	-1.783620
H	-2.440818	-0.361954	2.199614
H	-2.003422	-2.762785	2.536824
H	-1.018694	-4.124823	0.745799
H	-2.640308	-4.425669	-1.823463
H	1.616671	-4.847962	-1.786302
H	-2.880751	-6.862992	-2.108803
H	1.374872	-7.293666	-2.088581
H	-0.876738	-8.307085	-2.240638

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	1.423195
O1	C11	1.347961
O2	C11	1.201875
O3	C23	1.367999
O3	C20	1.358830
N4	C17	1.148568
C5	C7	1.523284
C5	C9	1.510553
C5	C8	1.508948
C5	C6	1.491575
C6	C10	1.486084
C6	H29	1.087893
C6	C7	1.512054
C7	H30	1.084003
C7	C11	1.472408
C8	H33	1.091551
C8	H32	1.087217
C8	H31	1.091596
C9	H34	1.091048
C9	H35	1.091959
C9	H36	1.089835
C10	H37	1.086700
C10	C12	1.333623
C12	C13	1.497845
C12	C14	1.499090
C13	H39	1.092619
C13	H40	1.086999
C13	H38	1.092966
C14	H43	1.092859
C14	H41	1.089226
C14	H42	1.092639
C15	C17	1.464647
C15	H44	1.094287
C15	C16	1.509006
C16	C18	1.385721
C16	C19	1.390542
C18	H45	1.082383
C18	C20	1.389858
C19	H46	1.082521
C19	C21	1.383393
C20	C22	1.388822
C21	H47	1.081702
C21	C22	1.387390
C22	H48	1.081901
C23	C24	1.389092
C23	C25	1.385731
C24	C26	1.385514
C24	H49	1.082670
C25	H50	1.082038
C25	C27	1.387359
C26	H51	1.081911
C26	C28	1.388167
C27	H52	1.081907
C27	C28	1.386382
C28	H53	1.081502

Total SCF energy

	Value	Units
Total Energy	-1210.08309281	Eh
Nuclear Repulsion	2427.42957861	Eh
Electronic Energy	-3637.51267142	Eh
One Electron Energy	-6465.89378255	Eh
Two Electron Energy	2828.38111114	Eh
Potential Energy	-2414.85066710	Eh
Kinetic Energy	1204.76757428	Eh
Virial Ratio	2.00441207
Dispersion correction	-0.025293533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26661	-21.99447	1.27214
y	21.76509	-22.52420	-0.75912
z	9.53294	-9.17806	0.35489
μ [Debye]			3.87201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08309281	Eh
Final Single Point Energy	-1210.10838635
Nuclear Repulsion	2427.42957861	Eh
Dispersion correction	-0.025293533	Eh

Report data

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