Fenpropathrin_CONF738_water

Title:	Fenpropathrin_CONF738_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459669
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_CONF738_water
O	0.611604	1.899574	0.484049
O	0.262598	3.455094	-1.072154
O	-1.921892	-2.449125	-1.161411
N	-0.934447	0.955762	3.230180
C	3.589066	2.039844	0.013676
C	3.168278	1.339335	-1.241383
C	2.455044	2.627227	-0.816102
C	3.371902	1.411580	1.373022
C	4.860871	2.863280	0.015168
C	4.008806	1.445027	-2.494954
C	2.449266	0.010376	-1.186284
C	1.023819	2.709192	-0.498832
C	-0.776094	1.907369	0.800611
C	-1.582132	1.055368	-0.149126
C	-0.851436	1.377653	2.163640
C	-1.357520	-0.315702	-0.193627
C	-2.523777	1.644407	-0.981014
C	-2.107897	-1.096822	-1.059325
C	-3.250707	0.851390	-1.857562
C	-3.053274	-0.519290	-1.896671
C	-1.721790	-3.196522	-0.025002
C	-0.823662	-4.249847	-0.113004
C	-2.424290	-2.956118	1.149609
C	-0.627197	-5.070743	0.988694
C	-2.207825	-3.777846	2.246140
C	-1.311361	-4.835854	2.173201
H	2.740396	3.488262	-1.411150
H	4.285417	0.890113	1.666275
H	3.183874	2.178620	2.126053
H	2.562539	0.691005	1.426207
H	5.001534	3.446669	-0.892554
H	4.850760	3.564825	0.851413
H	5.733887	2.219290	0.137979
H	3.398832	1.234516	-3.375351
H	4.453250	2.427708	-2.637910
H	4.817440	0.711434	-2.474588
H	1.880003	-0.166603	-0.278802
H	1.763545	-0.086043	-2.030089
H	3.179780	-0.796892	-1.268487
H	-1.171527	2.927126	0.826983
H	-0.613142	-0.771539	0.449527
H	-2.693628	2.712250	-0.942204
H	-3.985679	1.302706	-2.510137
H	-3.628703	-1.140888	-2.570513
H	-0.287998	-4.428399	-1.036647
H	-3.134229	-2.141461	1.216982
H	0.070726	-5.894667	0.917934
H	-2.751869	-3.588980	3.162221
H	-1.150790	-5.474154	3.031568

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	1.338453
O1	C13	1.423369
O2	C12	1.210176
O3	C21	1.374798
O3	C18	1.368847
N4	C15	1.149952
C5	C9	1.515103
C5	C7	1.523009
C5	C8	1.513175
C5	C6	1.497648
C6	C11	1.512001
C6	C10	1.512977
C6	C7	1.532394
C7	C12	1.468259
C7	H27	1.084845
C8	H30	1.084954
C8	H28	1.091987
C8	H29	1.091220
C9	H32	1.091592
C9	H33	1.091770
C9	H31	1.088158
C10	H34	1.091550
C10	H36	1.091999
C10	H35	1.087947
C11	H37	1.085774
C11	H38	1.091566
C11	H39	1.091829
C13	C15	1.464283
C13	H40	1.094060
C13	C14	1.509173
C14	C16	1.390059
C14	C17	1.387696
C16	H41	1.084220
C16	C18	1.386596
C17	H42	1.081963
C17	C19	1.387674
C18	C20	1.388679
C19	C20	1.385378
C19	H43	1.081538
C20	H44	1.082389
C21	C23	1.389608
C21	C22	1.387037
C22	H45	1.082559
C22	C24	1.387879
C23	C25	1.387254
C23	H46	1.082690
C24	C26	1.387916
C24	H47	1.082106
C25	C26	1.388650
C25	H48	1.082062
C26	H49	1.081667

Solvation input


CPCM Dielectric	-0.03404106Eh
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	-1132.68087630	Eh
Nuclear Repulsion	2285.33628270	Eh
Electronic Energy	-3418.01715900	Eh
One Electron Energy	-6079.57113122	Eh
Two Electron Energy	2661.55397222	Eh
Potential Energy	-2260.33556560	Eh
Kinetic Energy	1127.65468930	Eh
Virial Ratio	2.00445720
Dispersion correction	-0.026010715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.56171	-25.70681	0.85490
y	2.75813	-3.00993	-0.25180
z	-4.81247	3.96756	-0.84491
μ [Debye]			3.12150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6808763	Eh
Final Single Point Energy	-1132.70688701
CPCM Dielectric	-0.03404106	Eh
Nuclear Repulsion	2285.3362827	Eh
Dispersion correction	-0.026010715	Eh

Report data

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