Fenpropathrin_CONF582_water

Title:	Fenpropathrin_CONF582_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419569
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_CONF582_water
O	0.365258	1.307200	-0.607274
O	1.275553	3.120008	0.312348
O	-2.834129	-2.811914	-0.488706
N	-0.856552	1.618740	2.546927
C	3.768742	2.493558	-1.491447
C	3.995203	1.621614	-0.300677
C	2.627704	1.608005	-0.991567
C	3.717017	3.997395	-1.348794
C	4.340131	2.102995	-2.837211
C	4.797264	0.345765	-0.428578
C	4.159050	2.219266	1.077300
C	1.414514	2.124385	-0.357400
C	-0.888889	1.699335	-0.071008
C	-1.944944	0.747090	-0.570002
C	-0.844903	1.666631	1.397337
C	-1.852133	-0.609237	-0.272430
C	-3.007990	1.242240	-1.308961
C	-2.854186	-1.463863	-0.706355
C	-3.995356	0.370338	-1.748605
C	-3.928574	-0.977301	-1.444575
C	-2.219459	-3.344183	0.619380
C	-2.397337	-2.812163	1.890659
C	-1.464788	-4.491937	0.427091
C	-1.795547	-3.438053	2.972946
C	-0.880550	-5.114755	1.521014
C	-1.036750	-4.587872	2.795690
H	2.445777	0.726922	-1.596653
H	3.333298	4.356381	-0.399551
H	4.725713	4.399941	-1.465064
H	3.102185	4.432562	-2.139055
H	3.789250	2.602150	-3.636427
H	5.383740	2.415203	-2.913580
H	4.296703	1.033823	-3.034654
H	5.865140	0.559446	-0.349025
H	4.539653	-0.341501	0.379114
H	4.632308	-0.180948	-1.366307
H	5.216875	2.424253	1.254625
H	3.618201	3.145278	1.244512
H	3.835101	1.507081	1.838644
H	-1.143716	2.719389	-0.372511
H	-1.010886	-0.985986	0.297535
H	-3.068231	2.298607	-1.536269
H	-4.829506	0.746227	-2.325364
H	-4.702693	-1.656474	-1.778096
H	-2.997892	-1.924214	2.043659
H	-1.342098	-4.897176	-0.569569
H	-1.931000	-3.024485	3.963849
H	-0.295232	-6.012363	1.370532
H	-0.575889	-5.072041	3.646227

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	1.353206
O1	C13	1.419238
O2	C12	1.207948
O3	C21	1.374403
O3	C18	1.365655
N4	C15	1.150646
C5	C8	1.511473
C5	C7	1.528415
C5	C9	1.513309
C5	C6	1.493152
C6	C10	1.512432
C6	C7	1.532177
C6	C11	1.510912
C7	C12	1.463095
C7	H27	1.084220
C8	H28	1.084976
C8	H30	1.091742
C8	H29	1.092259
C9	H33	1.088117
C9	H31	1.091500
C9	H32	1.091983
C10	H34	1.091947
C10	H35	1.091359
C10	H36	1.088105
C11	H38	1.085346
C11	H37	1.091997
C11	H39	1.091694
C13	C14	1.506990
C13	C15	1.469368
C13	H40	1.093778
C14	C16	1.391685
C14	C17	1.386110
C16	H41	1.083742
C16	C18	1.386646
C17	H42	1.082224
C17	C19	1.388665
C18	C20	1.391410
C19	C20	1.383121
C19	H43	1.081550
C20	H44	1.082484
C21	C23	1.387027
C21	C22	1.389545
C22	H45	1.082834
C22	C24	1.387528
C23	C25	1.387769
C23	H46	1.082868
C24	H47	1.082254
C24	C26	1.388984
C25	C26	1.388093
C25	H48	1.082101
C26	H49	1.081770

Solvation input


CPCM Dielectric	-0.03488113Eh
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	-1132.68542457	Eh
Nuclear Repulsion	2213.05027825	Eh
Electronic Energy	-3345.73570282	Eh
One Electron Energy	-5935.43743870	Eh
Two Electron Energy	2589.70173588	Eh
Potential Energy	-2260.33024736	Eh
Kinetic Energy	1127.64482278	Eh
Virial Ratio	2.00447003
Dispersion correction	-0.023133360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92065	-30.30394	0.61671
y	8.57051	-9.17019	-0.59968
z	-7.07411	4.97170	-2.10241
μ [Debye]			5.77389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68542457	Eh
Final Single Point Energy	-1132.70855793
CPCM Dielectric	-0.03488113	Eh
Nuclear Repulsion	2213.05027825	Eh
Dispersion correction	-0.023133360	Eh

Report data

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