Fenpropathrin_CONF130_water

Title:	Fenpropathrin_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412860
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_CONF130_water
O	0.167138	2.663124	0.586184
O	0.684972	2.161346	-1.526081
O	-1.537134	-2.013770	1.192810
N	-2.422594	3.849569	2.233426
C	3.147768	0.792456	-0.039034
C	3.670433	2.083430	-0.584502
C	2.368179	2.091634	0.201492
C	2.586970	-0.269902	-0.955876
C	3.778009	0.171533	1.187407
C	4.833178	2.768139	0.102661
C	3.699721	2.348788	-2.072469
C	1.040911	2.298553	-0.381454
C	-1.196480	2.734972	0.211506
C	-1.806361	1.376017	-0.054456
C	-1.868041	3.363340	1.350767
C	-1.384282	0.269693	0.671614
C	-2.794336	1.250731	-1.019127
C	-1.960111	-0.965486	0.420331
C	-3.372156	0.009412	-1.247002
C	-2.962141	-1.105251	-0.533402
C	-1.342749	-3.247005	0.618898
C	-1.710251	-4.355484	1.368198
C	-0.750513	-3.394872	-0.629850
C	-1.484079	-5.626749	0.859242
C	-0.542128	-4.672294	-1.130554
C	-0.906504	-5.791358	-0.392728
H	2.448505	2.470991	1.214239
H	2.139351	0.104492	-1.871217
H	3.385050	-0.957340	-1.242765
H	1.826015	-0.855954	-0.434972
H	3.073571	-0.510915	1.666573
H	4.659809	-0.409486	0.909590
H	4.081130	0.900777	1.935435
H	5.778252	2.310786	-0.196262
H	4.871491	3.819824	-0.187198
H	4.775858	2.736651	1.188848
H	3.564935	3.413313	-2.272248
H	4.680855	2.069791	-2.462436
H	2.957390	1.807982	-2.650385
H	-1.343794	3.387706	-0.655073
H	-0.613139	0.350987	1.428208
H	-3.111184	2.114292	-1.589942
H	-4.148679	-0.094075	-1.992783
H	-3.420710	-2.067921	-0.720080
H	-2.165816	-4.223490	2.341811
H	-0.449836	-2.530494	-1.209216
H	-1.770031	-6.490936	1.444665
H	-0.084197	-4.789247	-2.104198
H	-0.738948	-6.783606	-0.789828

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	1.353778
O1	C13	1.415980
O2	C12	1.206519
O3	C18	1.369136
O3	C21	1.374056
N4	C15	1.150232
C5	C6	1.495770
C5	C9	1.512252
C5	C8	1.511191
C5	C7	1.534104
C6	C11	1.511727
C6	C10	1.514264
C6	C7	1.521092
C7	H27	1.084445
C7	C12	1.464337
C8	H30	1.092635
C8	H28	1.085533
C8	H29	1.091700
C9	H33	1.087761
C9	H32	1.091942
C9	H31	1.091590
C10	H35	1.091571
C10	H36	1.088154
C10	H34	1.091646
C11	H37	1.091463
C11	H39	1.085133
C11	H38	1.092034
C13	C14	1.513093
C13	C15	1.464157
C13	H40	1.094862
C14	C16	1.388986
C14	C17	1.386500
C16	C18	1.385781
C16	H41	1.083377
C17	H42	1.082571
C17	C19	1.388047
C18	C20	1.390397
C19	H43	1.081613
C19	C20	1.385572
C20	H44	1.082528
C21	C22	1.387528
C21	C23	1.389957
C22	C24	1.387914
C22	H45	1.082998
C23	H46	1.083153
C23	C25	1.387781
C24	H47	1.082270
C24	C26	1.388567
C25	C26	1.389051
C25	H48	1.082295
C26	H49	1.081813

Solvation input


CPCM Dielectric	-0.03401328Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68372471	Eh
Nuclear Repulsion	2264.64932843	Eh
Electronic Energy	-3397.33305314	Eh
One Electron Energy	-6038.24573247	Eh
Two Electron Energy	2640.91267934	Eh
Potential Energy	-2260.32940796	Eh
Kinetic Energy	1127.64568325	Eh
Virial Ratio	2.00446775
Dispersion correction	-0.025179976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.59857	-27.27739	1.32118
y	-3.90845	2.54544	-1.36300
z	-7.87249	6.64292	-1.22957
μ [Debye]			5.74869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68372471	Eh
Final Single Point Energy	-1132.70890468
CPCM Dielectric	-0.03401328	Eh
Nuclear Repulsion	2264.64932843	Eh
Dispersion correction	-0.025179976	Eh

Report data

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