Cyphenothrin_RR_CONF117_gas

Title:	Cyphenothrin_RR_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458356
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_CONF117_gas
O	-1.300636	1.897158	-0.465195
O	0.374740	0.546702	-1.081347
O	-1.912917	-3.697481	0.257608
N	-4.323935	2.471386	-1.669242
C	1.754578	1.908320	1.389811
C	2.305770	2.480466	0.122382
C	0.811884	2.439936	0.317100
C	1.875829	0.424042	1.635681
C	1.813525	2.731167	2.653405
C	2.994086	3.796531	0.062788
C	-0.009131	1.516989	-0.485501
C	4.222024	4.034790	0.525113
C	5.066896	2.991311	1.189811
C	4.854635	5.387781	0.403644
C	-2.233723	1.017270	-1.083733
C	-2.591142	-0.121617	-0.159110
C	-3.400152	1.842269	-1.406024
C	-2.088459	-1.387005	-0.423913
C	-3.362831	0.109808	0.972561
C	-2.350752	-2.427625	0.459547
C	-3.632601	-0.939537	1.835029
C	-3.124890	-2.204997	1.590242
C	-0.760539	-3.931005	-0.441002
C	-0.787743	-4.931504	-1.400197
C	0.413414	-3.238575	-0.172625
C	0.371603	-5.243186	-2.094279
C	1.560922	-3.551346	-0.883132
C	1.547158	-4.552109	-1.844051
H	2.668656	1.735444	-0.582179
H	0.324599	3.376307	0.566320
H	1.914775	-0.155800	0.716665
H	2.791336	0.221720	2.195009
H	1.040200	0.055563	2.233916
H	2.762976	2.575449	3.168729
H	1.720990	3.798161	2.459323
H	1.014301	2.439792	3.336212
H	2.454593	4.607824	-0.417317
H	5.333942	3.297706	2.204427
H	4.576434	2.021840	1.249603
H	6.008011	2.856635	0.650767
H	5.778156	5.338837	-0.178371
H	4.193725	6.108400	-0.076161
H	5.127145	5.782154	1.385765
H	-1.830863	0.624567	-2.022597
H	-1.481490	-1.551758	-1.304546
H	-3.759751	1.096087	1.176004
H	-4.239676	-0.771310	2.714301
H	-3.327550	-3.025142	2.266346
H	-1.711463	-5.460997	-1.593375
H	0.433297	-2.458210	0.577290
H	0.349747	-6.025845	-2.840935
H	2.473160	-3.006732	-0.679349
H	2.447396	-4.791758	-2.393154

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	1.346449
O1	C15	1.423883
O2	C11	1.201602
O3	C20	1.358313
O3	C23	1.367686
N4	C17	1.148236
C5	C7	1.523810
C5	C8	1.509382
C5	C6	1.495841
C5	C9	1.509047
C6	C7	1.507068
C6	H29	1.087727
C6	C10	1.486391
C7	H30	1.084596
C7	C11	1.473114
C8	H31	1.087347
C8	H32	1.091758
C8	H33	1.091759
C9	H34	1.091450
C9	H35	1.088442
C9	H36	1.090818
C10	C12	1.333545
C10	H37	1.086163
C12	C14	1.498511
C12	C13	1.498159
C13	H40	1.092888
C13	H38	1.092995
C13	H39	1.088119
C14	H41	1.092716
C14	H42	1.089177
C14	H43	1.092865
C15	H44	1.094522
C15	C17	1.464599
C15	C16	1.509881
C16	C19	1.389151
C16	C18	1.387090
C18	C20	1.390032
C18	H45	1.082160
C19	C21	1.384829
C19	H46	1.082442
C20	C22	1.388281
C21	H47	1.081647
C21	C22	1.385309
C22	H48	1.082047
C23	C24	1.386288
C23	C25	1.389119
C24	H49	1.082099
C24	C26	1.386715
C25	H50	1.082468
C25	C27	1.385432
C26	H51	1.081909
C26	C28	1.386409
C27	C28	1.387473
C27	H52	1.081809
C28	H53	1.081376

Total SCF energy

	Value	Units
Total Energy	-1210.08255168	Eh
Nuclear Repulsion	2504.45755595	Eh
Electronic Energy	-3714.54010763	Eh
One Electron Energy	-6619.78505181	Eh
Two Electron Energy	2905.24494418	Eh
Potential Energy	-2414.86058963	Eh
Kinetic Energy	1204.77803795	Eh
Virial Ratio	2.00440290
Dispersion correction	-0.027465591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05370	-33.36380	1.68990
y	16.82720	-17.08308	-0.25588
z	13.61066	-12.69177	0.91889
μ [Debye]			4.93240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08255168	Eh
Final Single Point Energy	-1210.11001727
Nuclear Repulsion	2504.45755595	Eh
Dispersion correction	-0.027465591	Eh

Report data

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