Fenpropathrin_CONF315_gas

Title:	Fenpropathrin_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459370
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_CONF315_gas
O	0.350105	1.647115	1.094008
O	0.773584	2.782105	-0.781511
O	-2.215866	-2.349230	-0.888426
N	-2.044380	1.770872	3.375893
C	3.135122	0.661578	-0.946031
C	3.755916	1.914936	-0.409217
C	2.473757	1.397265	0.220341
C	2.478449	0.650804	-2.308008
C	3.729416	-0.691960	-0.621277
C	4.988767	1.830976	0.466695
C	3.771198	3.182928	-1.234407
C	1.155955	2.037456	0.078442
C	-1.008344	2.034492	0.990609
C	-1.766781	1.178502	0.001895
C	-1.570257	1.881267	2.335556
C	-1.607637	-0.202339	0.044976
C	-2.613637	1.765463	-0.920907
C	-2.319383	-0.996178	-0.842094
C	-3.320477	0.959141	-1.803153
C	-3.180861	-0.414632	-1.768705
C	-1.582183	-3.015679	0.126959
C	-2.135596	-3.059671	1.399150
C	-0.398822	-3.678368	-0.155366
C	-1.488005	-3.772089	2.395783
C	0.234355	-4.398200	0.847857
C	-0.303817	-4.443502	2.124623
H	2.599329	0.908992	1.180667
H	1.721323	-0.134158	-2.353326
H	1.991749	1.581008	-2.581169
H	3.226296	0.428752	-3.071740
H	2.964242	-1.466250	-0.703396
H	4.525733	-0.939291	-1.326140
H	4.145179	-0.756843	0.382131
H	5.889056	1.741124	-0.143970
H	5.085993	2.739414	1.063194
H	4.975341	0.993082	1.160831
H	3.812014	4.055761	-0.581129
H	4.669445	3.197755	-1.854702
H	2.912686	3.309150	-1.883940
H	-1.095928	3.088499	0.706775
H	-0.934129	-0.647070	0.766516
H	-2.718108	2.841668	-0.960829
H	-3.984159	1.408426	-2.529437
H	-3.728043	-1.046981	-2.455168
H	-3.062167	-2.540123	1.607809
H	0.013688	-3.635558	-1.154886
H	-1.915381	-3.804233	3.388886
H	1.154831	-4.922600	0.628048
H	0.194189	-5.002460	2.905153

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	1.353933
O1	C13	1.416381
O2	C12	1.200095
O3	C21	1.369933
O3	C18	1.357797
N4	C15	1.148599
C5	C9	1.513511
C5	C8	1.512057
C5	C7	1.529399
C5	C6	1.498152
C6	C10	1.514659
C6	C11	1.512936
C6	C7	1.519295
C7	H27	1.084622
C7	C12	1.471931
C8	H29	1.084792
C8	H28	1.091540
C8	H30	1.091727
C9	H33	1.088070
C9	H32	1.091845
C9	H31	1.091678
C10	H35	1.091111
C10	H34	1.091561
C10	H36	1.088150
C11	H37	1.090997
C11	H38	1.091711
C11	H39	1.083913
C13	C14	1.511787
C13	C15	1.465642
C13	H40	1.095063
C14	C16	1.390649
C14	C17	1.383203
C16	H41	1.082598
C16	C18	1.386959
C17	H42	1.082001
C17	C19	1.388573
C18	C20	1.392461
C19	C20	1.381279
C19	H43	1.081582
C20	H44	1.081899
C21	C22	1.388046
C21	C23	1.385355
C22	C24	1.385710
C22	H45	1.082591
C23	C25	1.387634
C23	H46	1.082145
C24	C26	1.388029
C24	H47	1.081636
C25	H48	1.081937
C25	C26	1.386295
C26	H49	1.081513

Total SCF energy

	Value	Units
Total Energy	-1132.67488211	Eh
Nuclear Repulsion	2291.75800486	Eh
Electronic Energy	-3424.43288698	Eh
One Electron Energy	-6092.10270259	Eh
Two Electron Energy	2667.66981561	Eh
Potential Energy	-2260.40185320	Eh
Kinetic Energy	1127.72697109	Eh
Virial Ratio	2.00438751
Dispersion correction	-0.024983541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43544	-28.34186	1.09358
y	1.51920	-2.11267	-0.59346
z	-9.20375	8.33409	-0.86966
μ [Debye]			3.85854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67488211	Eh
Final Single Point Energy	-1132.69986565
Nuclear Repulsion	2291.75800486	Eh
Dispersion correction	-0.024983541	Eh

Report data

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