Cyphenothrin_RR_CONF443_gas

Title:	Cyphenothrin_RR_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420703
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_CONF443_gas
O	-0.796851	1.726869	0.985909
O	0.531069	1.850489	-0.810006
O	-0.854508	-3.459788	-1.842505
N	-4.006484	1.000035	1.374997
C	2.630155	2.799013	1.335086
C	2.100549	3.983691	0.588178
C	1.128488	2.999102	1.206957
C	3.326569	1.710027	0.555390
C	3.204443	2.987441	2.719193
C	2.159479	5.360098	1.116367
C	0.305801	2.148979	0.329754
C	2.583940	6.446609	0.467220
C	3.108182	6.452265	-0.936502
C	2.565736	7.791683	1.130288
C	-1.638553	0.830998	0.281851
C	-1.139765	-0.594132	0.354314
C	-2.957872	0.940250	0.910140
C	-1.201441	-1.396604	-0.773823
C	-0.669158	-1.107389	1.555951
C	-0.796698	-2.721841	-0.700321
C	-0.249564	-2.426299	1.612135
C	-0.310448	-3.240856	0.492785
C	-1.287512	-4.755152	-1.775947
C	-2.381439	-5.123812	-1.002161
C	-0.623868	-5.693733	-2.551468
C	-2.799071	-6.445023	-1.003618
C	-1.059578	-7.010263	-2.550686
C	-2.141428	-7.394001	-1.772802
H	2.176590	3.889149	-0.489412
H	0.629058	3.318627	2.114961
H	2.964846	1.616428	-0.465203
H	4.395900	1.924183	0.511018
H	3.204889	0.741033	1.043234
H	2.659457	3.719565	3.313209
H	3.192382	2.044643	3.268316
H	4.240704	3.323610	2.655983
H	1.809275	5.494494	2.135684
H	4.135689	6.823217	-0.958249
H	3.105604	5.473835	-1.410662
H	2.522167	7.127142	-1.564807
H	1.938268	8.493202	0.574830
H	2.187537	7.742694	2.150683
H	3.566871	8.228599	1.163307
H	-1.738321	1.132936	-0.765992
H	-1.560865	-1.003311	-1.716777
H	-0.630090	-0.487551	2.441856
H	0.127639	-2.831449	2.541503
H	0.016510	-4.270967	0.549020
H	-2.906700	-4.388342	-0.406284
H	0.222557	-5.388153	-3.152195
H	-3.650755	-6.730782	-0.400714
H	-0.541666	-7.741130	-3.157528
H	-2.473012	-8.423297	-1.768548

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	1.416596
O1	C11	1.350762
O2	C11	1.199539
O3	C23	1.367439
O3	C20	1.361063
N4	C17	1.148588
C5	C7	1.520347
C5	C9	1.510319
C5	C8	1.509572
C5	C6	1.497270
C6	H29	1.084399
C6	C10	1.475450
C6	C7	1.515654
C7	H30	1.084434
C7	C11	1.472755
C8	H33	1.091672
C8	H32	1.091467
C8	H31	1.086837
C9	H35	1.091123
C9	H36	1.091257
C9	H34	1.088977
C10	H37	1.086146
C10	C12	1.334940
C12	C13	1.498432
C12	C14	1.499738
C13	H39	1.087272
C13	H38	1.092634
C13	H40	1.092538
C14	H42	1.089330
C14	H43	1.092821
C14	H41	1.092876
C15	C17	1.465362
C15	H44	1.095032
C15	C16	1.511634
C16	C18	1.385806
C16	C19	1.388825
C18	C20	1.387614
C18	H45	1.083064
C19	H46	1.081921
C19	C21	1.385186
C20	C22	1.388999
C21	H47	1.081736
C21	C22	1.385696
C22	H48	1.082217
C23	C25	1.386647
C23	C24	1.389723
C24	C26	1.385647
C24	H49	1.082536
C25	H50	1.081983
C25	C27	1.386757
C26	H51	1.081904
C26	C28	1.387335
C27	C28	1.386635
C27	H52	1.081969
C28	H53	1.081396

Total SCF energy

	Value	Units
Total Energy	-1210.08324966	Eh
Nuclear Repulsion	2386.41666913	Eh
Electronic Energy	-3596.49991880	Eh
One Electron Energy	-6383.74012666	Eh
Two Electron Energy	2787.24020787	Eh
Potential Energy	-2414.85372171	Eh
Kinetic Energy	1204.77047205	Eh
Virial Ratio	2.00440978
Dispersion correction	-0.024166529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.59388	-26.04416	1.54972
y	27.71545	-27.96654	-0.25108
z	6.43418	-6.20446	0.22972
μ [Debye]			4.03294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08324966	Eh
Final Single Point Energy	-1210.10741619
Nuclear Repulsion	2386.41666913	Eh
Dispersion correction	-0.024166529	Eh

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