Cyphenothrin_RR_CONF290_gas

Title:	Cyphenothrin_RR_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420760
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_CONF290_gas
O	-1.061583	1.710302	-0.028277
O	0.736581	0.646815	-0.838583
O	-1.685963	-3.776190	0.283133
N	-3.748772	2.654912	-1.705466
C	1.991563	1.550497	1.887640
C	2.451581	2.474981	0.803260
C	0.969157	2.198745	0.969336
C	2.312503	0.080610	1.760475
C	1.980029	2.024310	3.321308
C	2.955366	3.836765	1.062366
C	0.254442	1.426909	-0.061551
C	4.023859	4.414860	0.509027
C	4.941016	3.756174	-0.475928
C	4.392207	5.828089	0.850193
C	-1.908138	0.980026	-0.911405
C	-2.478515	-0.228658	-0.209550
C	-2.941294	1.922020	-1.345608
C	-1.819465	-1.445297	-0.351410
C	-3.587142	-0.118044	0.616765
C	-2.281221	-2.557418	0.341067
C	-4.036489	-1.236841	1.302245
C	-3.393127	-2.453603	1.169746
C	-0.779073	-4.037515	-0.710511
C	-1.205307	-4.209803	-2.019926
C	0.558397	-4.168972	-0.375410
C	-0.276188	-4.521779	-2.999530
C	1.478706	-4.487990	-1.363458
C	1.066360	-4.661522	-2.675850
H	2.888377	1.965032	-0.048128
H	0.379100	2.986669	1.423890
H	2.397890	-0.249468	0.728175
H	3.263071	-0.125986	2.256591
H	1.547286	-0.528947	2.246219
H	2.973752	1.926884	3.761759
H	1.675842	3.064552	3.426930
H	1.291248	1.420851	3.914447
H	2.377800	4.430781	1.764418
H	4.961215	4.313824	-1.415543
H	5.966110	3.749814	-0.097595
H	4.672221	2.728302	-0.707485
H	3.707496	6.269198	1.573525
H	5.401841	5.884074	1.264845
H	4.387015	6.459148	-0.042308
H	-1.352433	0.666057	-1.799921
H	-0.944551	-1.511776	-0.985296
H	-4.105220	0.826369	0.722214
H	-4.904135	-1.161318	1.943805
H	-3.744219	-3.328664	1.700632
H	-2.254592	-4.108065	-2.266321
H	0.870434	-4.029598	0.651389
H	-0.605188	-4.660920	-4.020858
H	2.523463	-4.596125	-1.104088
H	1.786746	-4.908495	-3.443818

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	1.346603
O1	C15	1.424736
O2	C11	1.201991
O3	C20	1.357606
O3	C23	1.370426
N4	C17	1.148325
C5	C7	1.519481
C5	C6	1.497387
C5	C8	1.509881
C5	C9	1.509979
C6	C7	1.517059
C6	C10	1.474921
C6	H29	1.084297
C7	C11	1.472846
C7	H30	1.084256
C8	H32	1.091967
C8	H33	1.092275
C8	H31	1.087146
C9	H36	1.091053
C9	H34	1.091318
C9	H35	1.088939
C10	H37	1.085962
C10	C12	1.334936
C12	C14	1.499764
C12	C13	1.498393
C13	H38	1.092821
C13	H39	1.092700
C13	H40	1.087378
C14	H41	1.089319
C14	H42	1.092900
C14	H43	1.093078
C15	H44	1.094004
C15	C17	1.464000
C15	C16	1.509585
C16	C19	1.387114
C16	C18	1.390928
C18	C20	1.389085
C18	H45	1.082453
C19	C21	1.386904
C19	H46	1.082331
C20	C22	1.390619
C21	H47	1.081717
C21	C22	1.382744
C22	H48	1.082052
C23	C25	1.385063
C23	C24	1.387777
C24	H49	1.082617
C24	C26	1.385718
C25	H50	1.082178
C25	C27	1.387436
C26	H51	1.081995
C26	C28	1.388068
C27	C28	1.386548
C27	H52	1.081889
C28	H53	1.081539

Total SCF energy

	Value	Units
Total Energy	-1210.08424187	Eh
Nuclear Repulsion	2469.46127974	Eh
Electronic Energy	-3679.54552162	Eh
One Electron Energy	-6549.91714996	Eh
Two Electron Energy	2870.37162835	Eh
Potential Energy	-2414.84898303	Eh
Kinetic Energy	1204.76474116	Eh
Virial Ratio	2.00441539
Dispersion correction	-0.024893331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50816	-31.15661	1.35155
y	17.11715	-17.75362	-0.63647
z	11.25739	-10.54227	0.71513
μ [Debye]			4.20986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08424187	Eh
Final Single Point Energy	-1210.1091352
Nuclear Repulsion	2469.46127974	Eh
Dispersion correction	-0.024893331	Eh

Report data

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