Cyphenothrin_RR_CONF451_gas

Title:	Cyphenothrin_RR_CONF451_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420697
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_CONF451_gas
O	-0.848063	1.377324	1.532972
O	-0.585354	2.335995	-0.470916
O	-0.751307	-3.445219	0.086894
N	-3.475196	0.601696	3.399473
C	2.460724	1.901701	0.178728
C	2.087853	3.329150	0.428972
C	1.259746	2.219698	1.054081
C	2.269285	1.343347	-1.211327
C	3.649881	1.297662	0.887548
C	2.867241	4.226684	1.299710
C	-0.120928	2.009122	0.586375
C	3.058909	5.537768	1.134822
C	2.504218	6.354800	0.007398
C	3.879958	6.318474	2.117727
C	-2.178674	1.048162	1.175004
C	-2.251768	-0.167988	0.280728
C	-2.885352	0.801424	2.434331
C	-1.456237	-1.270614	0.551743
C	-3.126930	-0.180759	-0.794186
C	-1.541270	-2.394787	-0.257570
C	-3.216045	-1.314760	-1.584969
C	-2.431389	-2.426505	-1.325927
C	-0.403581	-4.376760	-0.851805
C	-0.664462	-5.709054	-0.574104
C	0.242468	-4.010707	-2.025917
C	-0.270300	-6.683914	-1.479008
C	0.622496	-4.993331	-2.925843
C	0.367942	-6.331390	-2.658127
H	1.595223	3.802817	-0.412591
H	1.404422	2.045670	2.114350
H	1.458561	1.820674	-1.755666
H	3.185756	1.484052	-1.787029
H	2.063970	0.271549	-1.175030
H	3.576417	0.209053	0.888168
H	4.575082	1.569521	0.376585
H	3.741202	1.615854	1.924961
H	3.323729	3.766845	2.170959
H	3.311882	6.832433	-0.552590
H	1.906785	5.784560	-0.699675
H	1.876366	7.161558	0.393125
H	3.290430	7.117774	2.573805
H	4.269873	5.692096	2.919182
H	4.728822	6.800114	1.625803
H	-2.666823	1.893500	0.678310
H	-0.768879	-1.274122	1.388561
H	-3.732334	0.688214	-1.016493
H	-3.903522	-1.335861	-2.419789
H	-2.515825	-3.305514	-1.950758
H	-1.165850	-5.974629	0.347289
H	0.448949	-2.968021	-2.232406
H	-0.471122	-7.724423	-1.260868
H	1.126363	-4.709653	-3.840360
H	0.669131	-7.093956	-3.363364

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	1.416691
O1	C11	1.350533
O2	C11	1.200167
O3	C20	1.358714
O3	C23	1.367420
N4	C17	1.148611
C5	C6	1.496418
C5	C9	1.510425
C5	C7	1.519774
C5	C8	1.510186
C6	C10	1.473498
C6	H29	1.084100
C6	C7	1.519015
C7	H30	1.084153
C7	C11	1.472872
C8	H33	1.091889
C8	H32	1.091398
C8	H31	1.086931
C9	H36	1.088950
C9	H35	1.091324
C9	H34	1.091085
C10	H37	1.085775
C10	C12	1.335240
C12	C13	1.498769
C12	C14	1.499909
C13	H38	1.092722
C13	H39	1.087222
C13	H40	1.092631
C14	H43	1.092948
C14	H42	1.089364
C14	H41	1.092900
C15	H44	1.095258
C15	C17	1.464984
C15	C16	1.511322
C16	C18	1.386399
C16	C19	1.386186
C18	H45	1.082930
C18	C20	1.387798
C19	C21	1.385365
C19	H46	1.082150
C20	C22	1.390937
C21	C22	1.385195
C21	H47	1.081663
C22	H48	1.081758
C23	C24	1.385707
C23	C25	1.389213
C24	H49	1.082074
C24	C26	1.387288
C25	C27	1.385582
C25	H50	1.082805
C26	C28	1.386343
C26	H51	1.081930
C27	H52	1.081987
C27	C28	1.388118
C28	H53	1.081472

Total SCF energy

	Value	Units
Total Energy	-1210.08335180	Eh
Nuclear Repulsion	2431.08531067	Eh
Electronic Energy	-3641.16866246	Eh
One Electron Energy	-6473.06321432	Eh
Two Electron Energy	2831.89455185	Eh
Potential Energy	-2414.85155056	Eh
Kinetic Energy	1204.76819877	Eh
Virial Ratio	2.00441176
Dispersion correction	-0.024453336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.04696	-27.80319	1.24377
y	22.97283	-23.09790	-0.12506
z	-5.85809	4.43635	-1.42174
μ [Debye]			4.81195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0833518	Eh
Final Single Point Energy	-1210.10780513
Nuclear Repulsion	2431.08531067	Eh
Dispersion correction	-0.024453336	Eh

Report data

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