Cyphenothrin_RR_CONF641_gas

Title:	Cyphenothrin_RR_CONF641_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420653
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_CONF641_gas
O	-0.766886	1.124991	0.009815
O	-0.931189	3.229075	0.754687
O	-1.945917	-3.903113	-0.768140
N	-1.895239	0.354968	3.090551
C	1.502116	3.661247	-1.210583
C	1.973697	3.599291	0.200104
C	1.075444	2.496659	-0.327626
C	0.512039	4.728469	-1.606720
C	2.463460	3.299401	-2.317802
C	3.385974	3.304879	0.553347
C	-0.291095	2.374576	0.205011
C	3.779712	2.592695	1.610208
C	2.830169	1.969643	2.587006
C	5.232868	2.366821	1.898101
C	-2.059713	0.844489	0.524374
C	-2.613518	-0.344669	-0.216309
C	-1.963300	0.579329	1.965950
C	-1.976503	-1.576824	-0.126412
C	-3.750403	-0.194099	-0.994071
C	-2.483975	-2.658213	-0.831440
C	-4.256326	-1.286652	-1.684855
C	-3.626618	-2.514580	-1.612746
C	-0.608083	-4.070983	-0.538902
C	-0.232531	-4.989519	0.428625
C	0.349773	-3.398863	-1.287625
C	1.114094	-5.241730	0.643737
C	1.692159	-3.652346	-1.054467
C	2.080820	-4.572876	-0.091406
H	1.459440	4.283007	0.871788
H	1.554959	1.551201	-0.552728
H	1.049899	5.621629	-1.929788
H	-0.106183	4.398532	-2.443807
H	-0.148717	5.017628	-0.793242
H	3.151623	2.504890	-2.029858
H	1.920280	2.964260	-3.202768
H	3.060787	4.166580	-2.606660
H	4.147117	3.734186	-0.091904
H	3.059850	2.294100	3.604519
H	1.788369	2.213803	2.393165
H	2.925978	0.880892	2.582037
H	5.464323	1.299287	1.930921
H	5.876710	2.827700	1.150028
H	5.506712	2.773767	2.874412
H	-2.723382	1.704313	0.394957
H	-1.098651	-1.691974	0.497772
H	-4.242769	0.767524	-1.061495
H	-5.145472	-1.177157	-2.290825
H	-4.012585	-3.370200	-2.150874
H	-0.993246	-5.504081	1.000655
H	0.051703	-2.688442	-2.048099
H	1.405949	-5.961535	1.396777
H	2.438935	-3.130502	-1.638196
H	3.130020	-4.769767	0.081908

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	1.351274
O1	C15	1.419456
O2	C11	1.200847
O3	C20	1.357678
O3	C23	1.367673
N4	C17	1.148781
C5	C7	1.522474
C5	C6	1.488713
C5	C9	1.510314
C5	C8	1.508688
C6	C7	1.516956
C6	H29	1.087698
C6	C10	1.485256
C7	H30	1.083742
C7	C11	1.471746
C8	H31	1.091513
C8	H33	1.087179
C8	H32	1.091683
C9	H36	1.091896
C9	H35	1.091114
C9	H34	1.089829
C10	C12	1.333863
C10	H37	1.086274
C12	C14	1.498521
C12	C13	1.497985
C13	H38	1.092409
C13	H39	1.087445
C13	H40	1.092970
C14	H41	1.092830
C14	H42	1.089291
C14	H43	1.092602
C15	C16	1.506455
C15	C17	1.468927
C15	H44	1.093848
C16	C19	1.385674
C16	C18	1.389991
C18	C20	1.387081
C18	H45	1.083277
C19	H46	1.082446
C19	C21	1.388097
C20	C22	1.391655
C21	C22	1.381861
C21	H47	1.081559
C22	H48	1.081960
C23	C24	1.385950
C23	C25	1.389179
C24	H49	1.081980
C24	C26	1.386825
C25	H50	1.082527
C25	C27	1.385863
C26	H51	1.081835
C26	C28	1.386492
C27	C28	1.387775
C27	H52	1.082005
C28	H53	1.081492

Total SCF energy

	Value	Units
Total Energy	-1210.08251539	Eh
Nuclear Repulsion	2476.16853695	Eh
Electronic Energy	-3686.25105234	Eh
One Electron Energy	-6563.32983073	Eh
Two Electron Energy	2877.07877839	Eh
Potential Energy	-2414.84801582	Eh
Kinetic Energy	1204.76550042	Eh
Virial Ratio	2.00441332
Dispersion correction	-0.025004732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.97526	-27.17172	0.80354
y	19.38619	-19.59690	-0.21070
z	-3.77368	2.18010	-1.59357
μ [Debye]			4.56786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08251539	Eh
Final Single Point Energy	-1210.10752013
Nuclear Repulsion	2476.16853695	Eh
Dispersion correction	-0.025004732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License