Fenpropathrin_CONF245_gas

Title:	Fenpropathrin_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413014
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_CONF245_gas
O	0.983756	1.246482	0.502266
O	0.770084	3.102148	-0.727069
O	-2.397839	-2.872725	-0.696605
N	-0.537653	0.459178	3.333242
C	3.577280	2.330257	-1.893066
C	3.913233	3.106527	-0.658360
C	2.891217	1.974456	-0.578666
C	2.807602	2.976937	-3.022079
C	4.544070	1.294100	-2.426462
C	5.220064	2.861264	0.064834
C	3.481595	4.548589	-0.513869
C	1.461849	2.208150	-0.316748
C	-0.385821	1.337834	0.876967
C	-1.272130	0.552094	-0.059349
C	-0.458612	0.839511	2.252557
C	-1.420107	-0.819728	0.097217
C	-1.907415	1.211745	-1.104372
C	-2.228345	-1.526874	-0.782918
C	-2.696377	0.491044	-1.987051
C	-2.866632	-0.873615	-1.828819
C	-2.512570	-3.478753	0.523638
C	-1.919080	-4.723977	0.667395
C	-3.236658	-2.916696	1.567565
C	-2.054697	-5.411358	1.863317
C	-3.353464	-3.610506	2.761702
C	-2.764900	-4.856675	2.917275
H	3.259405	1.070192	-0.107022
H	2.079197	3.715201	-2.705905
H	3.506867	3.465529	-3.703440
H	2.271036	2.218338	-3.594299
H	5.310130	1.767079	-3.044265
H	5.050744	0.727244	-1.648057
H	4.013764	0.575832	-3.053931
H	6.023895	3.444112	-0.389741
H	5.136855	3.173861	1.107116
H	5.529094	1.817986	0.065814
H	2.530991	4.785273	-0.978993
H	3.400018	4.812369	0.542030
H	4.240484	5.199081	-0.952994
H	-0.707619	2.383448	0.887128
H	-0.923231	-1.336109	0.910189
H	-1.780843	2.278238	-1.230404
H	-3.194536	0.999747	-2.801305
H	-3.492649	-1.438966	-2.506476
H	-1.361760	-5.147618	-0.157612
H	-3.707680	-1.948792	1.455678
H	-1.591883	-6.383204	1.972349
H	-3.912094	-3.168945	3.576071
H	-2.860430	-5.391363	3.852329

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	1.350615
O1	C13	1.422845
O2	C12	1.202553
O3	C18	1.359225
O3	C21	1.367270
N4	C15	1.148382
C5	C7	1.524770
C5	C9	1.514205
C5	C8	1.511711
C5	C6	1.496649
C6	C10	1.513595
C6	C11	1.512194
C6	C7	1.527237
C7	C12	1.471838
C7	H27	1.084299
C8	H29	1.091763
C8	H28	1.084239
C8	H30	1.091243
C9	H31	1.091896
C9	H32	1.088099
C9	H33	1.091261
C10	H34	1.092014
C10	H35	1.091326
C10	H36	1.088085
C11	H38	1.091402
C11	H39	1.091734
C11	H37	1.084439
C13	C15	1.464880
C13	H40	1.094059
C13	C14	1.509841
C14	C17	1.389532
C14	C16	1.388634
C16	C18	1.388503
C16	H41	1.083724
C17	H42	1.081347
C17	C19	1.385999
C18	C20	1.388548
C19	C20	1.384311
C19	H43	1.081643
C20	H44	1.082006
C21	C23	1.389243
C21	C22	1.386896
C22	C24	1.386043
C22	H45	1.081995
C23	H46	1.082229
C23	C25	1.385994
C24	C26	1.386683
C24	H47	1.081929
C25	H48	1.081777
C25	C26	1.386920
C26	H49	1.081362

Total SCF energy

	Value	Units
Total Energy	-1132.67594685	Eh
Nuclear Repulsion	2206.87566476	Eh
Electronic Energy	-3339.55161161	Eh
One Electron Energy	-5922.49655031	Eh
Two Electron Energy	2582.94493870	Eh
Potential Energy	-2260.39959259	Eh
Kinetic Energy	1127.72364574	Eh
Virial Ratio	2.00439141
Dispersion correction	-0.023526559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.20847	-26.61406	0.59441
y	15.44271	-15.29432	0.14839
z	-11.75092	10.67795	-1.07296
μ [Debye]			3.14053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67594685	Eh
Final Single Point Energy	-1132.69947341
Nuclear Repulsion	2206.87566476	Eh
Dispersion correction	-0.023526559	Eh

Report data

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