Cyphenothrin_RR_CONF400_gas

Title:	Cyphenothrin_RR_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420725
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF400_gas
O	-0.449886	1.268613	1.433420
O	-0.819152	2.682945	-0.260160
O	-0.240259	-3.564258	-0.338140
N	-2.501244	-0.186807	3.588074
C	2.311873	2.735708	-0.393048
C	1.836376	3.947838	0.345196
C	1.343416	2.575399	0.766897
C	1.847649	2.538742	-1.816202
C	3.708829	2.210107	-0.158356
C	2.690596	4.719890	1.264937
C	-0.069845	2.219596	0.556397
C	2.719324	6.046686	1.410794
C	1.869756	7.014375	0.643930
C	3.646432	6.684879	2.401989
C	-1.758343	0.741612	1.261661
C	-1.770551	-0.335422	0.204632
C	-2.157751	0.221434	2.571272
C	-1.043968	-1.500893	0.407327
C	-2.469540	-0.141651	-0.976949
C	-1.016185	-2.474890	-0.578589
C	-2.442156	-1.126721	-1.952528
C	-1.718259	-2.292009	-1.765860
C	-0.566035	-4.773122	-0.887506
C	-1.834216	-5.320784	-0.739060
C	0.431694	-5.469060	-1.551920
C	-2.096302	-6.574785	-1.267548
C	0.158667	-6.727470	-2.067231
C	-1.104775	-7.282486	-1.932683
H	1.090209	4.519412	-0.195126
H	1.775380	2.164704	1.672534
H	1.791243	1.477530	-2.065985
H	0.874246	2.979705	-2.013554
H	2.566326	2.999633	-2.496309
H	3.773831	1.162984	-0.457870
H	4.431733	2.772543	-0.751555
H	4.021032	2.270120	0.883094
H	3.358589	4.138941	1.893644
H	1.240822	7.594141	1.323655
H	2.494964	7.734259	0.110550
H	1.216665	6.543733	-0.086732
H	4.333270	7.377311	1.908730
H	3.090199	7.270533	3.138243
H	4.242465	5.950036	2.941571
H	-2.462691	1.533865	0.989432
H	-0.496532	-1.665251	1.327761
H	-3.018479	0.775650	-1.141492
H	-2.981199	-0.981139	-2.878895
H	-1.696152	-3.047256	-2.540562
H	-2.606212	-4.777255	-0.209286
H	1.414320	-5.027568	-1.653174
H	-3.082449	-7.003907	-1.149763
H	0.939066	-7.272294	-2.581645
H	-1.315364	-8.262606	-2.338472

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	1.348321
O1	C15	1.421018
O2	C11	1.201215
O3	C23	1.367218
O3	C20	1.358896
N4	C17	1.148275
C5	C6	1.496783
C5	C9	1.510901
C5	C7	1.519566
C5	C8	1.509857
C6	H29	1.084163
C6	C10	1.473662
C6	C7	1.518035
C7	H30	1.084178
C7	C11	1.472485
C8	H31	1.091670
C8	H33	1.091541
C8	H32	1.086697
C9	H35	1.091242
C9	H36	1.088894
C9	H34	1.091055
C10	C12	1.335098
C10	H37	1.085813
C12	C14	1.499762
C12	C13	1.498756
C13	H39	1.092526
C13	H40	1.087152
C13	H38	1.092572
C14	H41	1.092938
C14	H43	1.089219
C14	H42	1.092912
C15	C17	1.464648
C15	H44	1.094477
C15	C16	1.509126
C16	C18	1.388283
C16	C19	1.386458
C18	C20	1.386172
C18	H45	1.083466
C19	C21	1.386675
C19	H46	1.081596
C20	C22	1.391390
C21	H47	1.081627
C21	C22	1.384474
C22	H48	1.082151
C23	C25	1.386088
C23	C24	1.389335
C24	H49	1.082618
C24	C26	1.385824
C25	H50	1.081999
C25	C27	1.386970
C26	H51	1.081899
C26	C28	1.387938
C27	C28	1.386518
C27	H52	1.081886
C28	H53	1.081502

Total SCF energy

	Value	Units
Total Energy	-1210.08393457	Eh
Nuclear Repulsion	2403.17535634	Eh
Electronic Energy	-3613.25929091	Eh
One Electron Energy	-6417.34844044	Eh
Two Electron Energy	2804.08914953	Eh
Potential Energy	-2414.85867502	Eh
Kinetic Energy	1204.77474044	Eh
Virial Ratio	2.00440679
Dispersion correction	-0.024138812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64920	-22.84599	0.80321
y	28.88405	-28.77705	0.10700
z	-6.32837	4.83271	-1.49566
μ [Debye]			4.32375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08393457	Eh
Final Single Point Energy	-1210.10807338
Nuclear Repulsion	2403.17535634	Eh
Dispersion correction	-0.024138812	Eh

Report data

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