Cyphenothrin_RS_CONF23_gas

Title:	Cyphenothrin_RS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413413
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF23_gas
O	-1.948848	3.355692	-0.016307
O	-1.952871	-1.899768	-0.249493
O	-2.382722	-0.609518	1.519790
O	3.054861	-0.800043	-1.038023
N	-0.732673	-4.921815	-0.738000
C	-3.375033	1.409991	-0.556714
C	-4.614765	0.676302	-0.182692
C	-3.386945	-0.113940	-0.604395
C	-2.494336	2.123632	0.419013
C	-1.055493	2.271125	0.186206
C	-5.132171	0.653285	1.235018
C	-5.730161	0.678123	-1.203075
C	-2.552860	-0.856425	0.356120
C	-0.130612	2.388172	1.368158
C	-0.409099	1.713563	-1.055260
C	-1.097149	-2.689056	0.568440
C	0.224121	-2.013109	0.847945
C	-0.903302	-3.938130	-0.170833
C	1.064756	-1.688927	-0.207360
C	0.580673	-1.694030	2.149457
C	2.270469	-1.049588	0.041401
C	1.794099	-1.068570	2.388833
C	2.645143	-0.743228	1.345632
C	3.920450	0.256951	-1.047590
C	3.540903	1.525801	-0.629013
C	5.189468	0.033021	-1.558502
C	4.446470	2.570488	-0.724926
C	6.081696	1.089451	-1.658196
C	5.717647	2.359662	-1.238591
H	-3.383971	1.875320	-1.537046
H	-3.424294	-0.560651	-1.590846
H	-2.833086	2.127032	1.453081
H	-5.749718	-0.231872	1.394873
H	-4.356743	0.648936	1.993967
H	-5.763673	1.527460	1.401742
H	-6.356602	-0.208969	-1.097287
H	-5.351980	0.697888	-2.225957
H	-6.366289	1.554559	-1.069940
H	0.254334	1.404784	1.642413
H	-0.638363	2.804945	2.237402
H	0.719971	3.033546	1.137588
H	-1.098207	1.636041	-1.893834
H	-0.003799	0.720395	-0.859226
H	0.419524	2.350151	-1.371921
H	-1.589365	-2.931538	1.515894
H	0.800020	-1.935361	-1.228928
H	-0.086357	-1.922756	2.969542
H	2.083317	-0.826244	3.402582
H	3.592047	-0.261244	1.549560
H	2.547026	1.701202	-0.237992
H	5.466001	-0.961679	-1.881724
H	4.149300	3.559384	-0.402250
H	7.069553	0.913794	-2.062105
H	6.416743	3.181038	-1.315660

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	C10	1.419641
O1	C9	1.415992
O2	C13	1.347338
O2	C16	1.422761
O3	C13	1.201681
O4	C24	1.366226
O4	C21	1.357461
N5	C18	1.148229
C6	C7	1.488330
C6	C9	1.495645
C6	H30	1.085201
C6	C8	1.524723
C7	C12	1.511719
C7	C8	1.519822
C7	C11	1.509351
C8	C13	1.472946
C8	H31	1.083527
C9	H32	1.088145
C9	C10	1.464999
C10	C14	1.505362
C10	C15	1.506631
C11	H34	1.085040
C11	H33	1.091064
C11	H35	1.091226
C12	H37	1.090733
C12	H38	1.091111
C12	H36	1.091124
C14	H41	1.092319
C14	H39	1.091078
C14	H40	1.089539
C15	H42	1.088157
C15	H44	1.091849
C15	H43	1.090449
C16	H45	1.094871
C16	C18	1.464338
C16	C17	1.510226
C17	C20	1.386677
C17	C19	1.387599
C19	C21	1.387220
C19	H46	1.083705
C20	C22	1.385967
C20	H47	1.081566
C21	C23	1.391135
C22	H48	1.081691
C22	C23	1.385060
C23	H49	1.081907
C24	C25	1.388972
C24	C26	1.386212
C25	C27	1.385865
C25	H50	1.082337
C26	H51	1.081837
C26	C28	1.386382
C27	H52	1.081825
C27	C29	1.387152
C28	H53	1.081600
C28	C29	1.386375
C29	H54	1.081357

Total SCF energy

	Value	Units
Total Energy	-1285.30072499	Eh
Nuclear Repulsion	2775.50118870	Eh
Electronic Energy	-4060.80191370	Eh
One Electron Energy	-7264.37435090	Eh
Two Electron Energy	3203.57243721	Eh
Potential Energy	-2565.06694668	Eh
Kinetic Energy	1279.76622169	Eh
Virial Ratio	2.00432462
Dispersion correction	-0.032292051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.92354	13.04031	0.11677
y	18.72171	-17.76629	0.95542
z	2.05122	-1.48965	0.56156
μ [Debye]			2.83250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30072499	Eh
Final Single Point Energy	-1285.33301704
Nuclear Repulsion	2775.5011887	Eh
Dispersion correction	-0.032292051	Eh

Report data

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