Fenpropathrin_CONF399_water

Title:	Fenpropathrin_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459581
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_CONF399_water
O	0.048731	2.583685	-1.171440
O	0.447759	2.297464	1.002430
O	-1.203903	-2.210252	-1.125434
N	-1.959231	4.607219	0.682470
C	3.484974	2.223329	0.264024
C	3.034070	0.861276	-0.156977
C	2.238017	2.097070	-0.601129
C	3.401605	2.670885	1.706008
C	4.672687	2.864878	-0.422761
C	3.760309	0.123806	-1.259692
C	2.436313	-0.110553	0.834269
C	0.874695	2.327083	-0.125030
C	-1.337961	2.614923	-0.896234
C	-1.879090	1.277094	-0.427946
C	-1.665761	3.714649	0.019059
C	-1.304486	0.118946	-0.936028
C	-2.952880	1.191740	0.447555
C	-1.799913	-1.119130	-0.555882
C	-3.446603	-0.055006	0.805696
C	-2.880183	-1.218648	0.312258
C	-1.104191	-3.382492	-0.413424
C	-1.427126	-4.558300	-1.073518
C	-0.639469	-3.402733	0.895684
C	-1.281056	-5.770717	-0.413575
C	-0.510228	-4.620919	1.546649
C	-0.829088	-5.807350	0.898043
H	2.374047	2.360454	-1.644159
H	3.196910	3.741440	1.760603
H	2.654035	2.162006	2.305697
H	4.368441	2.503609	2.184749
H	5.606738	2.486379	-0.003027
H	4.697207	2.697614	-1.497602
H	4.655884	3.944794	-0.265012
H	4.095993	0.768772	-2.068758
H	4.635196	-0.391183	-0.857186
H	3.107501	-0.633467	-1.697544
H	1.945422	0.346178	1.688132
H	1.704238	-0.753266	0.339583
H	3.224918	-0.757787	1.222935
H	-1.801523	2.869215	-1.853917
H	-0.470353	0.156345	-1.625816
H	-3.413774	2.081067	0.857284
H	-4.287282	-0.120972	1.483284
H	-3.281544	-2.181472	0.600544
H	-1.783588	-4.524397	-2.095120
H	-0.378011	-2.483413	1.405320
H	-1.530143	-6.688793	-0.929425
H	-0.152040	-4.640044	2.567510
H	-0.722897	-6.753425	1.411663

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	1.357584
O1	C13	1.414082
O2	C12	1.205951
O3	C18	1.367540
O3	C21	1.375154
N4	C15	1.150183
C5	C8	1.512142
C5	C9	1.514570
C5	C6	1.495241
C5	C7	1.522936
C6	C10	1.512371
C6	C7	1.535630
C6	C11	1.511401
C7	C12	1.462266
C7	H27	1.084337
C8	H30	1.091763
C8	H28	1.091315
C8	H29	1.085102
C9	H33	1.091506
C9	H32	1.088054
C9	H31	1.091737
C10	H34	1.087774
C10	H35	1.092086
C10	H36	1.091483
C11	H38	1.092579
C11	H39	1.091728
C11	H37	1.085661
C13	C15	1.467859
C13	H40	1.093943
C13	C14	1.517202
C14	C16	1.389109
C14	C17	1.388097
C16	C18	1.386647
C16	H41	1.083044
C17	H42	1.082222
C17	C19	1.387949
C18	C20	1.389444
C19	H43	1.081766
C19	C20	1.385054
C20	H44	1.082234
C21	C22	1.386555
C21	C23	1.389295
C22	C24	1.388098
C22	H45	1.082536
C23	H46	1.083161
C23	C25	1.387240
C24	H47	1.082132
C24	C26	1.387789
C25	C26	1.389237
C25	H48	1.082045
C26	H49	1.081730

Solvation input


CPCM Dielectric	-0.03580985Eh
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	-1132.68280753	Eh
Nuclear Repulsion	2281.78123416	Eh
Electronic Energy	-3414.46404169	Eh
One Electron Energy	-6072.90171260	Eh
Two Electron Energy	2658.43767091	Eh
Potential Energy	-2260.32811140	Eh
Kinetic Energy	1127.64530387	Eh
Virial Ratio	2.00446728
Dispersion correction	-0.025717210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.66200	-25.69563	0.96637
y	-3.99359	1.89970	-2.09389
z	3.22353	-4.50848	-1.28495
μ [Debye]			6.71021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68280753	Eh
Final Single Point Energy	-1132.70852474
CPCM Dielectric	-0.03580985	Eh
Nuclear Repulsion	2281.78123416	Eh
Dispersion correction	-0.025717210	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License