Fenpropathrin_CONF602_gas

Title:	Fenpropathrin_CONF602_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459442
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_CONF602_gas
O	0.749722	1.499064	-0.400074
O	1.094106	3.698875	-0.554992
O	-1.253738	-3.020392	0.527339
N	-0.891754	2.457374	2.394929
C	3.887165	2.907526	-1.754089
C	4.126709	2.902529	-0.277238
C	2.921896	2.155126	-0.845773
C	3.462401	4.172552	-2.465312
C	4.739196	2.043105	-2.659188
C	5.217186	2.034190	0.313670
C	3.936845	4.159683	0.540585
C	1.536609	2.583561	-0.596586
C	-0.613614	1.745126	-0.109402
C	-1.392055	0.480974	-0.369245
C	-0.756447	2.159902	1.293591
C	-0.996073	-0.714138	0.217211
C	-2.514332	0.522080	-1.181316
C	-1.720238	-1.869277	-0.026027
C	-3.236327	-0.639935	-1.413341
C	-2.844888	-1.839140	-0.846263
C	-2.136830	-3.957704	0.986167
C	-1.867527	-5.286697	0.697319
C	-3.237857	-3.610844	1.759426
C	-2.708041	-6.274957	1.187106
C	-4.074175	-4.608506	2.234584
C	-3.816309	-5.941990	1.951029
H	3.028421	1.076109	-0.864961
H	2.914191	3.925429	-3.376196
H	2.831089	4.831156	-1.879240
H	4.349685	4.734752	-2.762993
H	4.222808	1.864973	-3.603780
H	5.682046	2.543101	-2.889354
H	4.976893	1.069573	-2.235366
H	6.185881	2.532238	0.239783
H	5.020054	1.854282	1.371533
H	5.308558	1.061629	-0.165635
H	4.872395	4.722146	0.560935
H	3.158497	4.822487	0.178685
H	3.687546	3.903409	1.571598
H	-1.005122	2.556141	-0.730973
H	-0.128505	-0.759608	0.863517
H	-2.826342	1.454068	-1.635116
H	-4.108626	-0.613139	-2.052234
H	-3.406236	-2.743459	-1.041247
H	-1.002647	-5.538604	0.097955
H	-3.438566	-2.573405	1.994824
H	-2.496046	-7.311828	0.962518
H	-4.930194	-4.337865	2.838297
H	-4.471768	-6.715436	2.327317

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	1.415529
O1	C12	1.354231
O2	C12	1.200610
O3	C21	1.367088
O3	C18	1.359743
N4	C15	1.148801
C5	C8	1.512135
C5	C6	1.496160
C5	C9	1.514062
C5	C7	1.524102
C6	C11	1.511727
C6	C10	1.514043
C6	C7	1.527553
C7	C12	1.471282
C7	H27	1.084432
C8	H30	1.091767
C8	H29	1.084341
C8	H28	1.091473
C9	H32	1.091759
C9	H33	1.088067
C9	H31	1.091165
C10	H34	1.091733
C10	H36	1.088098
C10	H35	1.091010
C11	H37	1.091802
C11	H38	1.084484
C11	H39	1.091244
C13	H40	1.094246
C13	C15	1.469976
C13	C14	1.507173
C14	C16	1.388893
C14	C17	1.385877
C16	C18	1.384892
C16	H41	1.082799
C17	H42	1.082537
C17	C19	1.387585
C18	C20	1.392312
C19	C20	1.383074
C19	H43	1.081577
C20	H44	1.082092
C21	C22	1.386427
C21	C23	1.389425
C22	C24	1.386727
C22	H45	1.081994
C23	H46	1.082578
C23	C25	1.385833
C24	C26	1.386616
C24	H47	1.081889
C25	C26	1.387472
C25	H48	1.081889
C26	H49	1.081406

Total SCF energy

	Value	Units
Total Energy	-1132.67512235	Eh
Nuclear Repulsion	2160.20876435	Eh
Electronic Energy	-3292.88388670	Eh
One Electron Energy	-5829.04980899	Eh
Two Electron Energy	2536.16592229	Eh
Potential Energy	-2260.40346889	Eh
Kinetic Energy	1127.72834654	Eh
Virial Ratio	2.00438650
Dispersion correction	-0.022651353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.63725	-26.42392	0.21334
y	11.69443	-12.81237	-1.11794
z	-9.59195	8.22589	-1.36606
μ [Debye]			4.51942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67512235	Eh
Final Single Point Energy	-1132.6977737
Nuclear Repulsion	2160.20876435	Eh
Dispersion correction	-0.022651353	Eh

Report data

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