Fenpropathrin_CONF138_gas

Title:	Fenpropathrin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413036
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF138_gas
O	0.724834	1.305238	0.594913
O	0.854938	2.950670	-0.912986
O	-2.575511	-2.699449	-0.626574
N	-1.182529	1.114951	3.303190
C	3.589863	1.667718	-1.724520
C	3.962647	2.515892	-0.548813
C	2.770272	1.567613	-0.443788
C	3.010599	2.289683	-2.974666
C	4.420167	0.447811	-2.066329
C	5.167056	2.154234	0.294014
C	3.751210	4.012524	-0.577570
C	1.382737	2.045069	-0.325213
C	-0.650608	1.602698	0.791361
C	-1.521788	0.775384	-0.121424
C	-0.931520	1.321275	2.201629
C	-1.631927	-0.594137	0.094510
C	-2.170032	1.377883	-1.187531
C	-2.421715	-1.356936	-0.752594
C	-2.948643	0.601066	-2.034920
C	-3.082298	-0.757542	-1.821412
C	-2.313117	-3.314818	0.568247
C	-2.985234	-2.953487	1.728613
C	-1.392158	-4.349697	0.576278
C	-2.721131	-3.636730	2.904647
C	-1.146351	-5.034539	1.757348
C	-1.803308	-4.677584	2.924753
H	2.955384	0.677599	0.147193
H	2.385094	1.565802	-3.499436
H	2.404228	3.171582	-2.802412
H	3.823607	2.566891	-3.648662
H	5.311261	0.735318	-2.627479
H	4.746509	-0.115793	-1.194780
H	3.843343	-0.234584	-2.692145
H	6.083195	2.527078	-0.167968
H	5.087210	2.612235	1.280997
H	5.286495	1.083812	0.446494
H	2.890750	4.334556	-1.154152
H	3.622155	4.393112	0.437178
H	4.635141	4.497044	-0.996524
H	-0.843160	2.665784	0.619223
H	-1.112640	-1.055325	0.925925
H	-2.062639	2.440067	-1.361342
H	-3.461386	1.061715	-2.868500
H	-3.694791	-1.365368	-2.474302
H	-3.705430	-2.145295	1.715059
H	-0.881743	-4.618014	-0.339315
H	-3.238768	-3.351977	3.810800
H	-0.431251	-5.846477	1.763242
H	-1.604370	-5.208144	3.845871

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	C13	1.420885
O1	C12	1.351598
O2	C12	1.201733
O3	C18	1.357157
O3	C21	1.369353
N4	C15	1.148482
C5	C7	1.523819
C5	C9	1.514731
C5	C8	1.511705
C5	C6	1.496881
C6	C10	1.513854
C6	C11	1.511767
C6	C7	1.527096
C7	C12	1.472168
C7	H27	1.084274
C8	H30	1.091832
C8	H29	1.084022
C8	H28	1.091166
C9	H31	1.091603
C9	H32	1.088001
C9	H33	1.090887
C10	H35	1.090998
C10	H34	1.091673
C10	H36	1.087805
C11	H38	1.091428
C11	H39	1.091612
C11	H37	1.084686
C13	C14	1.508834
C13	H40	1.094011
C13	C15	1.465253
C14	C16	1.390808
C14	C17	1.385572
C16	C18	1.386799
C16	H41	1.083330
C17	C19	1.388434
C17	H42	1.081655
C18	C20	1.392126
C19	H43	1.081646
C19	C20	1.381762
C20	H44	1.082065
C21	C22	1.388795
C21	C23	1.385354
C22	C24	1.385506
C22	H45	1.082608
C23	H46	1.082048
C23	C25	1.387212
C24	C26	1.387869
C24	H47	1.081733
C25	C26	1.386306
C25	H48	1.081964
C26	H49	1.081447

Total SCF energy

	Value	Units
Total Energy	-1132.67617872	Eh
Nuclear Repulsion	2225.75506219	Eh
Electronic Energy	-3358.43124091	Eh
One Electron Energy	-5960.27455513	Eh
Two Electron Energy	2601.84331422	Eh
Potential Energy	-2260.40519417	Eh
Kinetic Energy	1127.72901544	Eh
Virial Ratio	2.00438684
Dispersion correction	-0.023622664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.79978	-28.96488	0.83490
y	9.81628	-10.11017	-0.29389
z	-10.86507	9.89765	-0.96742
μ [Debye]			3.33289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67617872	Eh
Final Single Point Energy	-1132.69980139
Nuclear Repulsion	2225.75506219	Eh
Dispersion correction	-0.023622664	Eh

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