Cyphenothrin_RR_CONF339_gas

Title:	Cyphenothrin_RR_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458435
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_CONF339_gas
O	0.388347	1.230875	-0.411262
O	1.435589	1.207172	1.574437
O	-2.823986	-3.827116	0.328436
N	1.494732	-0.938052	-2.683033
C	0.448737	4.202234	1.635417
C	1.894506	4.150753	1.282129
C	0.915743	3.288392	0.509808
C	-0.002752	3.624361	2.954265
C	-0.370967	5.391665	1.192099
C	2.581558	5.284250	0.610466
C	0.961916	1.825177	0.662152
C	3.494129	5.175670	-0.356332
C	3.951479	3.865563	-0.920556
C	4.141604	6.386991	-0.955955
C	0.347979	-0.179068	-0.457108
C	-1.073934	-0.698437	-0.419326
C	0.995932	-0.590192	-1.708403
C	-1.272079	-2.021591	-0.049306
C	-2.147978	0.100989	-0.780155
C	-2.554974	-2.552699	-0.055165
C	-3.426793	-0.436840	-0.759474
C	-3.638265	-1.758016	-0.407575
C	-1.934451	-4.832048	0.066030
C	-1.324522	-4.971135	-1.174561
C	-1.705328	-5.755986	1.074114
C	-0.476384	-6.045028	-1.394949
C	-0.863504	-6.831577	0.835407
C	-0.241878	-6.978364	-0.395300
H	2.505274	3.587743	1.984513
H	0.664660	3.626950	-0.488739
H	-1.032241	3.266364	2.894806
H	0.619818	2.800067	3.293009
H	0.031057	4.400618	3.720856
H	-1.423613	5.119219	1.102036
H	-0.301552	6.198970	1.923942
H	-0.046045	5.788214	0.230388
H	2.328744	6.278046	0.969460
H	5.038171	3.778399	-0.850652
H	3.519932	3.005239	-0.414877
H	3.703700	3.790789	-1.982442
H	3.971669	6.427544	-2.034710
H	3.765403	7.312267	-0.521579
H	5.224498	6.363806	-0.812984
H	0.917017	-0.606873	0.375010
H	-0.428699	-2.637241	0.241524
H	-1.998304	1.129792	-1.074274
H	-4.271174	0.180127	-1.036127
H	-4.633983	-2.180919	-0.400034
H	-1.509134	-4.253361	-1.963656
H	-2.192445	-5.631964	2.032311
H	-0.000388	-6.152507	-2.360472
H	-0.688598	-7.554094	1.621508
H	0.418826	-7.815143	-0.576409

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	1.354398
O1	C15	1.411266
O2	C11	1.199400
O3	C23	1.367486
O3	C20	1.357813
N4	C17	1.148787
C5	C6	1.489198
C5	C7	1.523219
C5	C9	1.511023
C5	C8	1.509019
C6	C10	1.485930
C6	H29	1.087824
C6	C7	1.515956
C7	C11	1.471849
C7	H30	1.083864
C8	H31	1.091579
C8	H32	1.087107
C8	H33	1.091503
C9	H36	1.089823
C9	H35	1.091858
C9	H34	1.091055
C10	C12	1.333894
C10	H37	1.086472
C12	C13	1.497965
C12	C14	1.498689
C13	H38	1.092421
C13	H40	1.092972
C13	H39	1.087245
C14	H41	1.092811
C14	H43	1.092537
C14	H42	1.089195
C15	C17	1.467857
C15	H44	1.095099
C15	C16	1.514268
C16	C18	1.388133
C16	C19	1.386669
C18	C20	1.388499
C18	H45	1.083927
C19	H46	1.080437
C19	C21	1.387464
C20	C22	1.388968
C21	H47	1.081741
C21	C22	1.383495
C22	H48	1.081831
C23	C25	1.386504
C23	C24	1.389397
C24	C26	1.386057
C24	H49	1.082567
C25	C27	1.386559
C25	H50	1.082038
C26	H51	1.081831
C26	C28	1.387590
C27	H52	1.081932
C27	C28	1.386580
C28	H53	1.081448

Total SCF energy

	Value	Units
Total Energy	-1210.08200118	Eh
Nuclear Repulsion	2413.22495136	Eh
Electronic Energy	-3623.30695254	Eh
One Electron Energy	-6437.39329237	Eh
Two Electron Energy	2814.08633983	Eh
Potential Energy	-2414.84142195	Eh
Kinetic Energy	1204.75942077	Eh
Virial Ratio	2.00441796
Dispersion correction	-0.024806701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.07286	-13.62435	-0.55149
y	34.15192	-33.31143	0.84049
z	5.26211	-4.72802	0.53409
μ [Debye]			2.89344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08200118	Eh
Final Single Point Energy	-1210.10680788
Nuclear Repulsion	2413.22495136	Eh
Dispersion correction	-0.024806701	Eh

Report data

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