Fenpropathrin_CONF310_water

Title:	Fenpropathrin_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459566
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_CONF310_water
O	0.280774	2.778908	-0.019943
O	1.232989	1.216451	-1.296038
O	-2.761378	-2.237039	-0.628731
N	-2.729068	4.052934	0.378792
C	3.774445	1.894502	0.465409
C	3.921030	2.748763	-0.751394
C	2.588106	2.740758	-0.007762
C	3.735782	0.388305	0.354859
C	4.391329	2.323816	1.777985
C	4.693334	4.048361	-0.673532
C	4.058715	2.130050	-2.123173
C	1.358560	2.141949	-0.531497
C	-0.988269	2.260443	-0.386295
C	-1.298994	0.942600	0.286338
C	-1.949875	3.275873	0.044997
C	-1.844688	-0.087433	-0.463268
C	-1.047413	0.772856	1.642661
C	-2.162900	-1.289620	0.154096
C	-1.358986	-0.437740	2.241214
C	-1.923250	-1.472964	1.509744
C	-2.526280	-3.572568	-0.405403
C	-1.245794	-4.067538	-0.191700
C	-3.617689	-4.426146	-0.470771
C	-1.068717	-5.434754	-0.036069
C	-3.423295	-5.792751	-0.326247
C	-2.151411	-6.302307	-0.103636
H	2.404488	3.621666	0.597051
H	3.311487	0.007344	-0.568021
H	4.751840	-0.003677	0.431258
H	3.162486	-0.036372	1.180762
H	3.875592	1.841653	2.610114
H	5.439331	2.021141	1.822327
H	4.347361	3.397362	1.948159
H	5.765584	3.860320	-0.756048
H	4.410792	4.701512	-1.500990
H	4.522097	4.602234	0.247253
H	3.656973	2.801964	-2.883636
H	5.118573	1.989379	-2.344509
H	3.572994	1.168002	-2.244594
H	-1.081510	2.164036	-1.472764
H	-2.029690	0.041405	-1.523315
H	-0.618780	1.572834	2.232618
H	-1.171985	-0.578082	3.297260
H	-2.175661	-2.404518	1.999443
H	-0.393024	-3.401395	-0.151055
H	-4.608795	-4.024609	-0.640892
H	-0.072533	-5.822550	0.131381
H	-4.274528	-6.458594	-0.382418
H	-2.003633	-7.367509	0.013055

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	1.352415
O1	C13	1.418975
O2	C12	1.206995
O3	C18	1.366966
O3	C21	1.374330
N4	C15	1.149950
C5	C8	1.510743
C5	C7	1.532136
C5	C9	1.512518
C5	C6	1.493941
C6	C10	1.513761
C6	C7	1.526348
C6	C11	1.511139
C7	C12	1.464464
C7	H27	1.084211
C8	H30	1.091391
C8	H29	1.091724
C8	H28	1.084834
C9	H33	1.087839
C9	H31	1.091286
C9	H32	1.091736
C10	H35	1.091386
C10	H34	1.091736
C10	H36	1.088091
C11	H39	1.084530
C11	H38	1.091823
C11	H37	1.091407
C13	C14	1.511852
C13	H40	1.094716
C13	C15	1.463488
C14	C17	1.389863
C14	C16	1.385878
C16	C18	1.388399
C16	H41	1.083755
C17	H42	1.082470
C17	C19	1.385960
C18	C20	1.388823
C19	H43	1.081618
C19	C20	1.387491
C20	H44	1.082270
C21	C22	1.389355
C21	C23	1.387098
C22	H45	1.082874
C22	C24	1.387392
C23	C25	1.387907
C23	H46	1.082804
C24	C26	1.389043
C24	H47	1.082039
C25	H48	1.082174
C25	C26	1.388125
C26	H49	1.081716

Solvation input


CPCM Dielectric	-0.03381325Eh
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	-1132.68419882	Eh
Nuclear Repulsion	2204.74779296	Eh
Electronic Energy	-3337.43199177	Eh
One Electron Energy	-5918.59688801	Eh
Two Electron Energy	2581.16489623	Eh
Potential Energy	-2260.34143892	Eh
Kinetic Energy	1127.65724010	Eh
Virial Ratio	2.00445788
Dispersion correction	-0.023673812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.59428	-31.51094	2.08333
y	3.39233	-4.54132	-1.14899
z	1.86772	-1.21472	0.65301
μ [Debye]			6.27102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68419882	Eh
Final Single Point Energy	-1132.70787263
CPCM Dielectric	-0.03381325	Eh
Nuclear Repulsion	2204.74779296	Eh
Dispersion correction	-0.023673812	Eh

Report data

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