Cyphenothrin_RR_CONF35_gas

Title:	Cyphenothrin_RR_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458437
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF35_gas
O	-0.708416	1.007784	1.190199
O	-0.633888	2.205026	-0.698902
O	-1.832535	-3.337294	-1.280956
N	-2.991766	0.301267	3.468477
C	2.283607	0.916999	-0.699149
C	2.334380	2.385064	-0.446061
C	1.398100	1.526201	0.378113
C	1.671894	0.422914	-1.987167
C	3.393619	0.029654	-0.189831
C	3.493623	3.053873	0.198031
C	-0.057662	1.643042	0.190837
C	3.432857	4.219582	0.843655
C	2.161881	4.989658	1.031024
C	4.654716	4.853133	1.435228
C	-2.119491	0.971839	1.096778
C	-2.620306	-0.023302	0.073239
C	-2.591264	0.597882	2.433505
C	-1.937579	-1.219091	-0.114176
C	-3.777819	0.251143	-0.632965
C	-2.428583	-2.143625	-1.025285
C	-4.264165	-0.687926	-1.531967
C	-3.597172	-1.880287	-1.734314
C	-0.607120	-3.603704	-0.728784
C	0.536374	-3.330464	-1.462890
C	-0.523592	-4.168697	0.534642
C	1.779007	-3.626134	-0.922035
C	0.723861	-4.457315	1.067547
C	1.876246	-4.183809	0.344570
H	1.818702	2.980132	-1.195639
H	1.704020	1.309775	1.395283
H	0.909772	1.091867	-2.380615
H	2.448899	0.323734	-2.747505
H	1.216535	-0.559010	-1.846191
H	3.027010	-0.988764	-0.049022
H	4.216693	-0.008100	-0.906719
H	3.798981	0.368575	0.763352
H	4.459172	2.565852	0.105187
H	2.250819	5.991294	0.603056
H	1.297368	4.509681	0.577146
H	1.948425	5.126700	2.094149
H	5.545016	4.241363	1.294835
H	4.845255	5.831062	0.986010
H	4.528157	5.023609	2.507274
H	-2.519631	1.964277	0.861602
H	-1.036149	-1.422626	0.449019
H	-4.297737	1.189805	-0.490592
H	-5.167811	-0.482075	-2.089675
H	-3.966909	-2.612114	-2.440137
H	0.448481	-2.901497	-2.452826
H	-1.427281	-4.380235	1.091560
H	2.673399	-3.419121	-1.495049
H	0.793193	-4.898196	2.052952
H	2.846801	-4.412402	0.763680

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	1.351206
O1	C15	1.414621
O2	C11	1.199791
O3	C23	1.370223
O3	C20	1.358487
N4	C17	1.148716
C5	C6	1.490586
C5	C9	1.509607
C5	C8	1.509074
C5	C7	1.521757
C6	H29	1.087151
C6	C10	1.485262
C6	C7	1.514440
C7	H30	1.084003
C7	C11	1.472402
C8	H33	1.091513
C8	H32	1.091644
C8	H31	1.087718
C9	H36	1.089837
C9	H34	1.091515
C9	H35	1.092156
C10	C12	1.333942
C10	H37	1.085850
C12	C13	1.497833
C12	C14	1.498094
C13	H40	1.092968
C13	H39	1.088010
C13	H38	1.092859
C14	H42	1.092908
C14	H43	1.092869
C14	H41	1.089315
C15	H44	1.095606
C15	C17	1.466033
C15	C16	1.512863
C16	C19	1.383431
C16	C18	1.389659
C18	H45	1.082216
C18	C20	1.387792
C19	C21	1.388016
C19	H46	1.082438
C20	C22	1.392002
C21	H47	1.081660
C21	C22	1.381140
C22	H48	1.081879
C23	C25	1.386521
C23	C24	1.386056
C24	H49	1.082456
C24	C26	1.387113
C25	C27	1.386877
C25	H50	1.082386
C26	H51	1.082191
C26	C28	1.387352
C27	H52	1.081761
C27	C28	1.387621
C28	H53	1.081612

Total SCF energy

	Value	Units
Total Energy	-1210.08176074	Eh
Nuclear Repulsion	2555.38817197	Eh
Electronic Energy	-3765.46993271	Eh
One Electron Energy	-6721.64413184	Eh
Two Electron Energy	2956.17419913	Eh
Potential Energy	-2414.85303614	Eh
Kinetic Energy	1204.77127540	Eh
Virial Ratio	2.00440788
Dispersion correction	-0.028520385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.13665	-28.85136	1.28529
y	16.84503	-16.84155	0.00347
z	-3.08437	2.26169	-0.82268
μ [Debye]			3.87888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08176074	Eh
Final Single Point Energy	-1210.11028113
Nuclear Repulsion	2555.38817197	Eh
Dispersion correction	-0.028520385	Eh

Report data

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