Cyphenothrin_RS_CONF21_gas

Title:	Cyphenothrin_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458948
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF21_gas
O	-3.172288	3.164714	-1.073766
O	-1.139130	-1.600148	0.222981
O	-2.571864	-0.246639	1.277121
O	3.451516	1.015705	0.073763
N	0.946823	-3.958308	1.240837
C	-3.384222	0.739314	-1.462121
C	-4.264370	-0.452677	-1.326125
C	-2.771665	-0.605066	-1.085012
C	-3.400946	1.889099	-0.503212
C	-2.201906	2.660260	-0.167656
C	-5.257433	-0.574312	-0.196385
C	-4.760430	-1.083424	-2.607411
C	-2.199310	-0.768554	0.260358
C	-2.134025	3.357688	1.165363
C	-0.860468	2.318190	-0.760911
C	-0.398186	-1.726141	1.430642
C	0.527322	-0.550076	1.631349
C	0.348469	-2.980436	1.308563
C	1.583366	-0.357971	0.747315
C	0.290175	0.353245	2.655321
C	2.417354	0.739680	0.907014
C	1.125096	1.452738	2.798448
C	2.187394	1.648686	1.935438
C	4.067887	0.009166	-0.620781
C	4.551030	-1.125299	0.018508
C	4.247465	0.184788	-1.983578
C	5.209260	-2.092191	-0.724241
C	4.920285	-0.784630	-2.712740
C	5.397426	-1.927219	-2.089290
H	-3.158967	1.044174	-2.479229
H	-2.218174	-1.115896	-1.863974
H	-4.197995	1.870719	0.238200
H	-4.917607	-0.147388	0.742206
H	-6.187895	-0.076581	-0.474986
H	-5.490120	-1.624451	-0.013239
H	-4.963048	-2.146440	-2.467689
H	-4.038663	-0.986527	-3.419202
H	-5.686327	-0.605831	-2.931901
H	-3.127104	3.584990	1.551807
H	-1.580445	4.295224	1.086728
H	-1.622493	2.725261	1.891271
H	-0.276110	3.226055	-0.921233
H	-0.942011	1.803260	-1.716755
H	-0.291393	1.684090	-0.080120
H	-1.069831	-1.818861	2.289757
H	1.755072	-1.064533	-0.055997
H	-0.545073	0.209267	3.326980
H	0.947248	2.163106	3.594601
H	2.844105	2.501312	2.047143
H	4.414233	-1.256000	1.084466
H	3.867998	1.077870	-2.462395
H	5.580338	-2.979044	-0.228309
H	5.063674	-0.646279	-3.776221
H	5.914460	-2.684982	-2.662019

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	C9	1.415984
O1	C10	1.420264
O2	C13	1.347934
O2	C16	1.422434
O3	C13	1.202081
O4	C21	1.356462
O4	C24	1.369462
N5	C18	1.148411
C6	H30	1.085444
C6	C9	1.497261
C6	C8	1.524728
C6	C7	1.487951
C7	C8	1.519713
C7	C12	1.511824
C7	C11	1.509066
C8	C13	1.471169
C8	H31	1.083550
C9	C10	1.464576
C9	H32	1.088723
C10	C14	1.505973
C10	C15	1.506127
C11	H33	1.085679
C11	H35	1.091090
C11	H34	1.091382
C12	H38	1.091180
C12	H36	1.091137
C12	H37	1.090569
C14	H40	1.091608
C14	H41	1.090216
C14	H39	1.089592
C15	H43	1.088779
C15	H44	1.090599
C15	H42	1.091511
C16	C17	1.509959
C16	C18	1.464805
C16	H45	1.094433
C17	C19	1.390557
C17	C20	1.385910
C19	C21	1.387760
C19	H46	1.083523
C20	H47	1.081432
C20	C22	1.387971
C21	C23	1.391700
C22	C23	1.382628
C22	H48	1.081717
C23	H49	1.081997
C24	C26	1.385751
C24	C25	1.388931
C25	H50	1.082618
C25	C27	1.385577
C26	H51	1.082061
C26	C28	1.387132
C27	C29	1.387797
C27	H52	1.081737
C28	C29	1.386313
C28	H53	1.081986
C29	H54	1.081456

Total SCF energy

	Value	Units
Total Energy	-1285.30255021	Eh
Nuclear Repulsion	2766.84012489	Eh
Electronic Energy	-4052.14267511	Eh
One Electron Energy	-7247.39685332	Eh
Two Electron Energy	3195.25417821	Eh
Potential Energy	-2565.04968964	Eh
Kinetic Energy	1279.74713942	Eh
Virial Ratio	2.00434102
Dispersion correction	-0.031170616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81211	18.67068	-0.14143
y	8.79331	-8.52460	0.26871
z	-7.27177	7.13223	-0.13953
μ [Debye]			0.84942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30255021	Eh
Final Single Point Energy	-1285.33372083
Nuclear Repulsion	2766.84012489	Eh
Dispersion correction	-0.031170616	Eh

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