Cyphenothrin_RR_CONF340_gas

Title:	Cyphenothrin_RR_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420744
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_CONF340_gas
O	-0.782770	1.449608	1.538495
O	-0.794790	2.491154	-0.440537
O	0.000819	-3.115314	-0.370658
N	-3.062100	0.094919	3.518214
C	2.320106	2.044769	-0.064926
C	1.965198	3.488919	0.081143
C	1.202847	2.452282	0.884291
C	1.999300	1.353449	-1.368049
C	3.563979	1.498597	0.595257
C	2.835747	4.470784	0.760792
C	-0.203604	2.169565	0.553120
C	2.635000	5.789069	0.817667
C	1.450245	6.490580	0.227317
C	3.615491	6.687642	1.509344
C	-2.073909	0.941037	1.251736
C	-2.022442	-0.188541	0.248162
C	-2.609700	0.471756	2.532204
C	-1.067247	-1.184260	0.392477
C	-2.922207	-0.227321	-0.804454
C	-1.001942	-2.212624	-0.535392
C	-2.858078	-1.268533	-1.717044
C	-1.900062	-2.261058	-1.596666
C	-0.156789	-4.400372	-0.810450
C	-1.260214	-5.161881	-0.446919
C	0.851230	-4.944480	-1.590567
C	-1.349385	-6.474926	-0.879796
C	0.754749	-6.263474	-2.007831
C	-0.346143	-7.031063	-1.661077
H	1.390615	3.878518	-0.752524
H	1.443728	2.370226	1.937997
H	1.133599	1.775508	-1.872563
H	2.851207	1.441394	-2.044633
H	1.810213	0.289680	-1.210760
H	3.744505	1.918711	1.584006
H	3.482112	0.417258	0.714678
H	4.444528	1.698761	-0.018082
H	3.724289	4.079979	1.246083
H	0.909725	7.038387	1.003033
H	1.764910	7.231810	-0.511248
H	0.739375	5.820760	-0.250897
H	4.457976	6.135656	1.923962
H	4.013117	7.437826	0.821326
H	3.138607	7.236354	2.325255
H	-2.733533	1.731944	0.878763
H	-0.363379	-1.170411	1.215400
H	-3.656892	0.557891	-0.924429
H	-3.550280	-1.299290	-2.547417
H	-1.849499	-3.057076	-2.327644
H	-2.039074	-4.735845	0.172669
H	1.705158	-4.337435	-1.860218
H	-2.207671	-7.069051	-0.595894
H	1.543779	-6.688585	-2.613716
H	-0.420927	-8.057415	-1.992951

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	C15	1.417009
O1	C11	1.350828
O2	C11	1.200114
O3	C20	1.359234
O3	C23	1.367345
N4	C17	1.148428
C5	C7	1.521627
C5	C9	1.510419
C5	C8	1.509626
C5	C6	1.494277
C6	C7	1.516853
C6	C10	1.477781
C6	H29	1.084866
C7	H30	1.083999
C7	C11	1.472314
C8	H33	1.091833
C8	H32	1.091442
C8	H31	1.087247
C9	H34	1.089362
C9	H36	1.091612
C9	H35	1.090989
C10	C12	1.334695
C10	H37	1.085239
C12	C13	1.498091
C12	C14	1.499071
C13	H39	1.092664
C13	H38	1.092698
C13	H40	1.087513
C14	H42	1.092818
C14	H41	1.089210
C14	H43	1.092801
C15	H44	1.095329
C15	C17	1.465229
C15	C16	1.511872
C16	C18	1.387329
C16	C19	1.385309
C18	H45	1.082970
C18	C20	1.386628
C19	H46	1.081995
C19	C21	1.386021
C20	C22	1.391139
C21	H47	1.081485
C21	C22	1.384699
C22	H48	1.081910
C23	C24	1.389100
C23	C25	1.385907
C24	C26	1.385432
C24	H49	1.082598
C25	C27	1.386782
C25	H50	1.081854
C26	H51	1.081776
C26	C28	1.387870
C27	H52	1.081843
C27	C28	1.386144
C28	H53	1.081264

Total SCF energy

	Value	Units
Total Energy	-1210.08237159	Eh
Nuclear Repulsion	2445.34333583	Eh
Electronic Energy	-3655.42570741	Eh
One Electron Energy	-6501.66655079	Eh
Two Electron Energy	2846.24084338	Eh
Potential Energy	-2414.86347393	Eh
Kinetic Energy	1204.78110234	Eh
Virial Ratio	2.00440019
Dispersion correction	-0.025312740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94445	-23.08561	0.85884
y	23.49667	-23.58058	-0.08391
z	-6.04185	4.72762	-1.31423
μ [Debye]			3.99624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08237159	Eh
Final Single Point Energy	-1210.10768433
Nuclear Repulsion	2445.34333583	Eh
Dispersion correction	-0.025312740	Eh

Report data

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