Cyphenothrin_RS_CONF39_gas

Title:	Cyphenothrin_RS_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458957
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_CONF39_gas
O	-2.484784	2.809568	-1.974667
O	-1.755204	-1.702107	0.845888
O	-1.239476	0.447219	1.193884
O	3.789210	-0.833973	-0.929853
N	-0.644144	-4.466272	2.290004
C	-3.616152	1.153066	-0.540183
C	-4.318093	0.881497	0.744241
C	-3.340842	-0.147714	0.200745
C	-2.590016	2.233946	-0.685180
C	-1.363005	2.099987	-1.471975
C	-3.996343	1.670964	1.989592
C	-5.772653	0.480698	0.663526
C	-2.017301	-0.379559	0.800628
C	-0.177981	2.948710	-1.090866
C	-1.018196	0.823986	-2.193472
C	-0.446166	-2.079800	1.244052
C	0.496915	-2.091617	0.063866
C	-0.572741	-3.418935	1.824194
C	1.693571	-1.394401	0.132258
C	0.158437	-2.808429	-1.077498
C	2.570445	-1.433268	-0.947620
C	1.034095	-2.827827	-2.149392
C	2.237790	-2.144194	-2.092225
C	3.972026	0.303579	-0.190566
C	3.204725	1.435640	-0.427709
C	4.976090	0.314153	0.763989
C	3.448546	2.585969	0.304958
C	5.217159	1.475279	1.484415
C	4.453622	2.610971	1.262212
H	-4.208895	1.015172	-1.439194
H	-3.791309	-1.039867	-0.217628
H	-2.570862	2.960248	0.127051
H	-4.266936	1.097195	2.877295
H	-2.948734	1.942922	2.083629
H	-4.584331	2.590471	2.002880
H	-6.411365	1.365476	0.668396
H	-6.056000	-0.141046	1.514075
H	-5.993495	-0.078774	-0.246161
H	0.455056	3.155696	-1.956913
H	0.421158	2.430718	-0.341084
H	-0.491068	3.904372	-0.670431
H	-0.292153	0.240416	-1.625645
H	-0.567673	1.051467	-3.161657
H	-1.889447	0.195996	-2.374732
H	-0.065920	-1.409703	2.021484
H	1.943145	-0.831339	1.023273
H	-0.775530	-3.352531	-1.128214
H	0.779343	-3.382241	-3.042547
H	2.927077	-2.161932	-2.925945
H	2.429736	1.419038	-1.183940
H	5.565640	-0.577520	0.931646
H	2.850955	3.469062	0.120683
H	6.003949	1.487008	2.227104
H	4.642422	3.512772	1.828569

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	1.419363
O1	C9	1.416048
O2	C16	1.419425
O2	C13	1.349028
O3	C13	1.201343
O4	C24	1.368938
O4	C21	1.358256
N5	C18	1.148474
C6	C7	1.488696
C6	C9	1.497425
C6	H30	1.085624
C6	C8	1.522103
C7	C11	1.509199
C7	C12	1.510927
C7	C8	1.519764
C8	H31	1.083464
C8	C13	1.471520
C9	C10	1.463744
C9	H32	1.089771
C10	C15	1.505865
C10	C14	1.506604
C11	H34	1.086411
C11	H35	1.091513
C11	H33	1.091077
C12	H37	1.091002
C12	H38	1.090555
C12	H36	1.091242
C14	H39	1.092528
C14	H40	1.090622
C14	H41	1.089990
C15	H44	1.089176
C15	H43	1.091834
C15	H42	1.090926
C16	H45	1.094540
C16	C17	1.510755
C16	C18	1.464878
C17	C19	1.386641
C17	C20	1.389640
C19	C21	1.391602
C19	H46	1.083159
C20	C22	1.384236
C20	H47	1.082088
C21	C23	1.387875
C22	C23	1.385462
C22	H48	1.081665
C23	H49	1.081906
C24	C25	1.388002
C24	C26	1.385436
C25	C27	1.385463
C25	H50	1.082945
C26	C28	1.387567
C26	H51	1.082016
C27	C29	1.388214
C27	H52	1.082093
C28	H53	1.082018
C28	C29	1.386420
C29	H54	1.081504

Total SCF energy

	Value	Units
Total Energy	-1285.30117645	Eh
Nuclear Repulsion	2783.55931541	Eh
Electronic Energy	-4068.86049187	Eh
One Electron Energy	-7280.51008485	Eh
Two Electron Energy	3211.64959298	Eh
Potential Energy	-2565.04725984	Eh
Kinetic Energy	1279.74608338	Eh
Virial Ratio	2.00434078
Dispersion correction	-0.031874666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74459	15.67259	-0.07200
y	17.95192	-17.05680	0.89513
z	-2.62904	2.41150	-0.21754
μ [Debye]			2.34859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30117645	Eh
Final Single Point Energy	-1285.33305112
Nuclear Repulsion	2783.55931541	Eh
Dispersion correction	-0.031874666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License