Cyphenothrin_RR_CONF1_gas

Title:	Cyphenothrin_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458344
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_CONF1_gas
O	-1.189557	1.917079	0.124286
O	-1.223703	1.604444	-2.086879
O	-1.088784	-3.100024	0.675779
N	-3.407539	2.303111	2.532977
C	1.476970	3.370929	-0.413805
C	1.672813	2.028126	0.214683
C	0.841408	2.149127	-1.055266
C	0.637161	4.396449	0.311216
C	2.597285	4.003622	-1.205506
C	2.956665	1.300943	0.206207
C	-0.605245	1.870173	-1.094503
C	3.288485	0.281381	1.002680
C	2.382099	-0.346598	2.015833
C	4.651738	-0.337120	0.928206
C	-2.555240	1.553262	0.178506
C	-2.764171	0.067450	-0.014673
C	-3.018777	1.976429	1.502695
C	-1.826522	-0.831832	0.469122
C	-3.892460	-0.387664	-0.680643
C	-2.002572	-2.187913	0.236420
C	-4.080801	-1.747520	-0.864342
C	-3.130337	-2.653683	-0.421704
C	0.191810	-3.065422	0.208439
C	1.087938	-3.922860	0.838408
C	0.614070	-2.263718	-0.845964
C	2.402171	-3.979803	0.407443
C	1.938959	-2.323578	-1.254749
C	2.837980	-3.179491	-0.640408
H	1.078133	1.883773	1.108531
H	1.318821	1.828686	-1.974218
H	1.284680	5.030885	0.918701
H	0.114663	5.044328	-0.395403
H	-0.101374	3.958400	0.977562
H	3.152442	3.287755	-1.810165
H	2.199877	4.759000	-1.885241
H	3.306818	4.496154	-0.538308
H	3.702497	1.640584	-0.505296
H	2.841522	-0.338774	3.007149
H	1.411112	0.137269	2.099305
H	2.205970	-1.394068	1.759813
H	5.179197	-0.232159	1.879823
H	4.580662	-1.408154	0.726717
H	5.268953	0.115406	0.152758
H	-3.134848	2.099652	-0.573926
H	-0.946713	-0.488989	1.000462
H	-4.617720	0.317083	-1.067157
H	-4.960687	-2.104698	-1.382110
H	-3.253247	-3.715674	-0.587453
H	0.744556	-4.543270	1.655847
H	-0.068894	-1.600008	-1.358889
H	3.091142	-4.654805	0.898203
H	2.262883	-1.689573	-2.068977
H	3.865356	-3.225308	-0.975279

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	1.414352
O1	C11	1.352430
O2	C11	1.199130
O3	C20	1.363815
O3	C23	1.363644
N4	C17	1.148624
C5	C6	1.495484
C5	C9	1.510694
C5	C7	1.519280
C5	C8	1.510836
C6	H29	1.083257
C6	C10	1.475514
C6	C7	1.522710
C7	C11	1.473825
C7	H30	1.084010
C8	H33	1.086894
C8	H32	1.091816
C8	H31	1.091251
C9	H34	1.089164
C9	H35	1.091132
C9	H36	1.091411
C10	C12	1.335657
C10	H37	1.085292
C12	C14	1.498849
C12	C13	1.497455
C13	H38	1.092629
C13	H40	1.092594
C13	H39	1.088077
C14	H43	1.089520
C14	H41	1.093071
C14	H42	1.092137
C15	C16	1.512814
C15	C17	1.465406
C15	H44	1.095738
C16	C18	1.386345
C16	C19	1.386968
C18	H45	1.083479
C18	C20	1.387119
C19	C21	1.385073
C19	H46	1.082619
C20	C22	1.386334
C21	C22	1.385800
C21	H47	1.081600
C22	H48	1.081852
C23	C25	1.390251
C23	C24	1.391081
C24	C26	1.384262
C24	H49	1.082140
C25	H50	1.081685
C25	C27	1.387811
C26	C28	1.388676
C26	H51	1.082199
C27	C28	1.385006
C27	H52	1.081599
C28	H53	1.081545

Total SCF energy

	Value	Units
Total Energy	-1210.07892426	Eh
Nuclear Repulsion	2631.26219358	Eh
Electronic Energy	-3841.34111784	Eh
One Electron Energy	-6873.12455428	Eh
Two Electron Energy	3031.78343645	Eh
Potential Energy	-2414.85145031	Eh
Kinetic Energy	1204.77252604	Eh
Virial Ratio	2.00440448
Dispersion correction	-0.031842759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85028	-27.81847	1.03181
y	8.81104	-9.10129	-0.29025
z	-0.02885	-0.74796	-0.77681
μ [Debye]			3.36471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07892426	Eh
Final Single Point Energy	-1210.11076702
Nuclear Repulsion	2631.26219358	Eh
Dispersion correction	-0.031842759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License