Fenpropathrin_CONF506_gas

Title:	Fenpropathrin_CONF506_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459420
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF506_gas
O	0.217654	2.611489	0.177653
O	1.237152	1.507184	-1.478321
O	-1.989940	-2.336891	-1.035374
N	-2.528605	4.442392	0.101553
C	3.723753	1.499386	0.425341
C	3.845758	2.811262	-0.283817
C	2.512017	2.422343	0.347950
C	3.759288	0.198840	-0.345341
C	4.326267	1.322721	1.803133
C	4.567513	3.967366	0.374839
C	4.004059	2.863261	-1.786438
C	1.308344	2.108032	-0.439470
C	-1.043855	2.359320	-0.430765
C	-1.646663	1.078152	0.091537
C	-1.872014	3.527346	-0.122480
C	-1.560188	-0.069243	-0.681553
C	-2.222654	1.027916	1.355901
C	-2.064791	-1.270024	-0.197393
C	-2.719459	-0.174270	1.828256
C	-2.648478	-1.328067	1.061577
C	-1.948890	-3.606645	-0.530529
C	-2.858918	-4.528889	-1.022403
C	-0.990484	-3.985395	0.401010
C	-2.803743	-5.843249	-0.582787
C	-0.952602	-5.299239	0.839510
C	-1.856328	-6.232729	0.351428
H	2.281507	2.945490	1.269447
H	3.343733	0.252560	-1.345362
H	4.793319	-0.141096	-0.429858
H	3.205977	-0.572577	0.192905
H	3.845314	0.489821	2.318584
H	5.390679	1.091988	1.728332
H	4.221686	2.197261	2.441816
H	5.642807	3.897003	0.200076
H	4.226409	4.912797	-0.049538
H	4.411361	4.024126	1.449923
H	5.061795	2.779201	-2.043250
H	3.467938	2.088383	-2.323343
H	3.652763	3.823697	-2.167685
H	-0.941454	2.303937	-1.518613
H	-1.097444	-0.044514	-1.659656
H	-2.298342	1.920916	1.962899
H	-3.180609	-0.217344	2.805674
H	-3.053285	-2.256680	1.441797
H	-3.596058	-4.215992	-1.749995
H	-0.276246	-3.262106	0.773434
H	-3.511162	-6.563899	-0.971110
H	-0.203972	-5.596369	1.561960
H	-1.817998	-7.257733	0.694171

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	C12	1.350524
O1	C13	1.423083
O2	C12	1.202205
O3	C18	1.358683
O3	C21	1.367051
N4	C15	1.148308
C5	C9	1.514115
C5	C8	1.512162
C5	C7	1.525170
C5	C6	1.496265
C6	C11	1.511831
C6	C7	1.526189
C6	C10	1.513715
C7	H27	1.084424
C7	C12	1.472294
C8	H30	1.091305
C8	H29	1.091751
C8	H28	1.084257
C9	H33	1.087968
C9	H31	1.091205
C9	H32	1.091699
C10	H36	1.087847
C10	H34	1.091673
C10	H35	1.091003
C11	H37	1.091707
C11	H39	1.091419
C11	H38	1.084495
C13	C14	1.509161
C13	H40	1.094060
C13	C15	1.464640
C14	C17	1.390290
C14	C16	1.386240
C16	C18	1.389572
C16	H41	1.082326
C17	H42	1.082416
C17	C19	1.383902
C18	C20	1.388908
C19	H43	1.081601
C19	C20	1.387113
C20	H44	1.082016
C21	C22	1.385866
C21	C23	1.389157
C22	C24	1.387029
C22	H45	1.081975
C23	H46	1.082581
C23	C25	1.385606
C24	C26	1.386379
C24	H47	1.081930
C25	C26	1.387930
C25	H48	1.081974
C26	H49	1.081469

Total SCF energy

	Value	Units
Total Energy	-1132.67599854	Eh
Nuclear Repulsion	2204.06468448	Eh
Electronic Energy	-3336.74068302	Eh
One Electron Energy	-5916.65825536	Eh
Two Electron Energy	2579.91757235	Eh
Potential Energy	-2260.40137858	Eh
Kinetic Energy	1127.72538004	Eh
Virial Ratio	2.00438991
Dispersion correction	-0.023283355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46151	-30.33329	1.12821
y	2.02786	-3.42617	-1.39831
z	4.37768	-3.70843	0.66925
μ [Debye]			4.87339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67599854	Eh
Final Single Point Energy	-1132.6992819
Nuclear Repulsion	2204.06468448	Eh
Dispersion correction	-0.023283355	Eh

Report data

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