Cyphenothrin_RR_CONF54_gas

Title:	Cyphenothrin_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458508
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_CONF54_gas
O	-1.334090	1.475200	0.624526
O	-0.195006	1.843367	-1.275507
O	-1.614570	-3.522430	0.100800
N	-4.281363	2.999953	0.847454
C	2.163461	0.915367	0.615242
C	2.249538	2.382494	0.325149
C	0.949018	1.811560	0.827052
C	2.200229	-0.064145	-0.531244
C	2.815131	0.388570	1.870365
C	3.014229	3.316633	1.187363
C	-0.207718	1.732172	-0.081147
C	4.236453	3.778004	0.919285
C	5.018733	3.387504	-0.297876
C	4.921085	4.747221	1.834578
C	-2.538650	1.295271	-0.094386
C	-3.014260	-0.141905	-0.005295
C	-3.512860	2.245083	0.449087
C	-2.071386	-1.161068	0.019397
C	-4.368265	-0.447605	-0.018795
C	-2.490370	-2.484168	0.023334
C	-4.772203	-1.774066	-0.006410
C	-3.842198	-2.797828	0.008832
C	-0.411051	-3.469467	-0.541689
C	-0.283748	-2.996832	-1.842521
C	0.690009	-3.975545	0.134161
C	0.956501	-3.037530	-2.460458
C	1.921893	-4.020772	-0.500631
C	2.062304	-3.549732	-1.797408
H	2.235300	2.630036	-0.732284
H	0.692340	1.996514	1.864653
H	3.233154	-0.358891	-0.725675
H	1.648167	-0.976282	-0.293557
H	1.796080	0.343197	-1.454894
H	3.879174	0.216775	1.698570
H	2.730671	1.077139	2.709961
H	2.366020	-0.560748	2.166599
H	2.527233	3.652779	2.098099
H	5.995998	2.989107	-0.014892
H	4.519942	2.633303	-0.903172
H	5.210921	4.256348	-0.932277
H	4.307869	4.999619	2.698764
H	5.867973	4.341876	2.199884
H	5.161181	5.676688	1.312366
H	-2.383861	1.552760	-1.148557
H	-1.012448	-0.941246	0.047225
H	-5.112400	0.338021	-0.027303
H	-5.827405	-2.011224	-0.010504
H	-4.151868	-3.834268	0.018758
H	-1.142960	-2.606773	-2.372881
H	0.571435	-4.342821	1.145084
H	1.054248	-2.669184	-3.473036
H	2.776763	-4.422841	0.026823
H	3.025306	-3.581051	-2.288475

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	1.353781
O1	C15	1.414275
O2	C11	1.199592
O3	C20	1.360520
O3	C23	1.365304
N4	C17	1.148530
C5	C6	1.498007
C5	C9	1.509146
C5	C8	1.508385
C5	C7	1.524105
C6	C10	1.483503
C6	H29	1.086114
C6	C7	1.506395
C7	H30	1.084761
C7	C11	1.472809
C8	H32	1.092365
C8	H31	1.091610
C8	H33	1.087379
C9	H34	1.091428
C9	H36	1.091174
C9	H35	1.089120
C10	H37	1.086094
C10	C12	1.333627
C12	C13	1.498644
C12	C14	1.498621
C13	H40	1.092836
C13	H38	1.092633
C13	H39	1.088115
C14	H43	1.092822
C14	H42	1.092863
C14	H41	1.089292
C15	C16	1.516449
C15	H44	1.096146
C15	C17	1.465125
C16	C19	1.388151
C16	C18	1.388638
C18	H45	1.081871
C18	C20	1.387860
C19	H46	1.082136
C19	C21	1.386657
C20	C22	1.387815
C21	C22	1.383196
C21	H47	1.081532
C22	H48	1.081759
C23	C24	1.389875
C23	C25	1.387523
C24	C26	1.386261
C24	H49	1.082438
C25	H50	1.082089
C25	C27	1.386559
C26	H51	1.081918
C26	C28	1.387367
C27	C28	1.386804
C27	H52	1.081975
C28	H53	1.081434

Total SCF energy

	Value	Units
Total Energy	-1210.08263666	Eh
Nuclear Repulsion	2526.30363881	Eh
Electronic Energy	-3736.38627546	Eh
One Electron Energy	-6663.24458282	Eh
Two Electron Energy	2926.85830736	Eh
Potential Energy	-2414.84079978	Eh
Kinetic Energy	1204.75816312	Eh
Virial Ratio	2.00441954
Dispersion correction	-0.028223679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.53310	-35.95014	1.58296
y	9.63497	-10.66446	-1.02950
z	2.93581	-3.13197	-0.19616
μ [Debye]			4.82546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08263666	Eh
Final Single Point Energy	-1210.11086033
Nuclear Repulsion	2526.30363881	Eh
Dispersion correction	-0.028223679	Eh

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