Cyphenothrin_RR_CONF416_gas

Title:	Cyphenothrin_RR_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458463
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_CONF416_gas
O	-1.015557	1.802387	0.422502
O	-1.505835	2.950115	-1.431929
O	-0.737554	-3.297579	-0.706712
N	-2.922232	0.615337	2.859957
C	1.572294	3.489451	0.481062
C	1.822661	2.113172	-0.034038
C	0.731971	2.960752	-0.669015
C	0.987234	3.666367	1.861801
C	2.527881	4.596909	0.101955
C	3.029612	1.758105	-0.824009
C	-0.695901	2.601490	-0.617823
C	3.078036	0.801097	-1.752218
C	1.896092	-0.036567	-2.134434
C	4.342483	0.502484	-2.498874
C	-2.314487	1.225195	0.393631
C	-2.323309	0.002000	-0.490304
C	-2.638063	0.888505	1.781238
C	-1.533747	-1.087829	-0.134729
C	-3.052526	-0.004756	-1.666165
C	-1.486544	-2.196065	-0.965716
C	-2.997279	-1.122440	-2.489785
C	-2.222198	-2.213629	-2.149003
C	-0.118376	-3.412037	0.511765
C	1.245618	-3.186378	0.595002
C	-0.849933	-3.777588	1.632045
C	1.887001	-3.341276	1.815528
C	-0.200229	-3.922688	2.847584
C	1.167047	-3.705491	2.943251
H	1.448565	1.320908	0.608674
H	0.976744	3.391911	-1.632769
H	0.364758	2.833069	2.176798
H	1.795531	3.761873	2.588922
H	0.387704	4.576595	1.919016
H	2.029374	5.565842	0.155405
H	3.377589	4.624482	0.787157
H	2.919834	4.484572	-0.908618
H	3.937909	2.313034	-0.608400
H	2.135733	-1.100302	-2.059644
H	1.016162	0.146869	-1.521435
H	1.616733	0.140151	-3.176016
H	5.162862	1.150341	-2.192796
H	4.656473	-0.532682	-2.345328
H	4.199216	0.626682	-3.574912
H	-3.055057	1.949253	0.040990
H	-0.967063	-1.065996	0.788059
H	-3.644246	0.855492	-1.948077
H	-3.562465	-1.139208	-3.411833
H	-2.176980	-3.084717	-2.789268
H	1.797070	-2.898782	-0.290500
H	-1.915867	-3.946880	1.551053
H	2.952990	-3.170458	1.883751
H	-0.767277	-4.205742	3.724087
H	1.669104	-3.821914	3.893995

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	1.421690
O1	C11	1.350193
O2	C11	1.200125
O3	C20	1.356983
O3	C23	1.371557
N4	C17	1.148480
C5	C8	1.509978
C5	C6	1.490690
C5	C9	1.511070
C5	C7	1.519323
C6	C10	1.485550
C6	H29	1.086604
C6	C7	1.520261
C7	H30	1.083805
C7	C11	1.473264
C8	H32	1.091408
C8	H33	1.091432
C8	H31	1.086777
C9	H34	1.090962
C9	H36	1.089727
C9	H35	1.091909
C10	C12	1.334084
C10	H37	1.086019
C12	C13	1.498253
C12	C14	1.498496
C13	H39	1.087977
C13	H40	1.092778
C13	H38	1.092956
C14	H43	1.092615
C14	H42	1.092582
C14	H41	1.089231
C15	C17	1.464075
C15	H44	1.094102
C15	C16	1.509180
C16	C19	1.383637
C16	C18	1.391966
C18	H45	1.083118
C18	C20	1.385985
C19	H46	1.081496
C19	C21	1.389467
C20	C22	1.393436
C21	H47	1.081614
C21	C22	1.381150
C22	H48	1.082025
C23	C25	1.387022
C23	C24	1.385038
C24	H49	1.082093
C24	C26	1.387461
C25	H50	1.082328
C25	C27	1.385895
C26	H51	1.081742
C26	C28	1.386631
C27	H52	1.081629
C27	C28	1.387721
C28	H53	1.081448

Total SCF energy

	Value	Units
Total Energy	-1210.07960242	Eh
Nuclear Repulsion	2589.79701032	Eh
Electronic Energy	-3799.87661275	Eh
One Electron Energy	-6790.51020879	Eh
Two Electron Energy	2990.63359604	Eh
Potential Energy	-2414.85771845	Eh
Kinetic Energy	1204.77811603	Eh
Virial Ratio	2.00440038
Dispersion correction	-0.029161707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.92617	-24.75345	1.17272
y	11.76409	-11.96571	-0.20162
z	-5.24933	4.65012	-0.59921
μ [Debye]			3.38640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07960242	Eh
Final Single Point Energy	-1210.10876413
Nuclear Repulsion	2589.79701032	Eh
Dispersion correction	-0.029161707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License