Fenpropathrin_CONF486_water

Title:	Fenpropathrin_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412772
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_CONF486_water
O	0.437542	2.301080	0.617183
O	0.874101	2.115633	-1.563210
O	-1.778723	-2.200066	1.334130
N	-2.056251	3.525882	2.403434
C	3.765656	1.294944	-0.764501
C	3.821862	2.757028	-0.454982
C	2.646851	1.918483	0.059635
C	3.536886	0.807225	-2.177842
C	4.657548	0.333356	-0.008292
C	4.769631	3.275527	0.603447
C	3.597894	3.787909	-1.536454
C	1.277722	2.111134	-0.426251
C	-0.936059	2.457847	0.297835
C	-1.617166	1.147663	-0.023736
C	-1.543320	3.058409	1.486455
C	-1.374899	0.033311	0.768314
C	-2.490556	1.073597	-1.098480
C	-2.023767	-1.158983	0.483515
C	-3.138873	-0.123839	-1.365175
C	-2.915259	-1.244268	-0.580663
C	-1.865671	-3.496980	0.884870
C	-2.573567	-4.396439	1.666908
C	-1.215173	-3.911543	-0.270305
C	-2.626412	-5.731211	1.288773
C	-1.285204	-5.246379	-0.641374
C	-1.988851	-6.159928	0.133159
H	2.690868	1.708075	1.122613
H	3.019637	1.505701	-2.827933
H	4.505164	0.596118	-2.636754
H	2.971796	-0.126760	-2.175776
H	5.669502	0.345907	-0.418267
H	4.725428	0.549500	1.056172
H	4.276051	-0.684694	-0.107494
H	5.759947	3.444704	0.175493
H	4.413727	4.230937	0.993060
H	4.883784	2.602576	1.450667
H	3.230065	4.717147	-1.096929
H	4.546354	4.013358	-2.028887
H	2.893522	3.492245	-2.308915
H	-1.077834	3.164431	-0.526812
H	-0.693132	0.082029	1.609222
H	-2.666342	1.942397	-1.719422
H	-3.828371	-0.189522	-2.196058
H	-3.436594	-2.167017	-0.799507
H	-3.072651	-4.056427	2.565388
H	-0.653859	-3.208224	-0.872793
H	-3.175225	-6.435024	1.900537
H	-0.779028	-5.572910	-1.540285
H	-2.035335	-7.199959	-0.160465

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	1.353047
O1	C13	1.418922
O2	C12	1.206485
O3	C21	1.375275
O3	C18	1.366545
N4	C15	1.149991
C5	C8	1.512527
C5	C7	1.523065
C5	C9	1.513927
C5	C6	1.495544
C6	C10	1.512408
C6	C11	1.510781
C6	C7	1.532527
C7	C12	1.465508
C7	H27	1.084496
C8	H29	1.092121
C8	H30	1.091631
C8	H28	1.085373
C9	H31	1.091919
C9	H33	1.091699
C9	H32	1.088306
C10	H34	1.092012
C10	H36	1.087969
C10	H35	1.091455
C11	H37	1.091771
C11	H38	1.092197
C11	H39	1.086395
C13	C14	1.511257
C13	C15	1.463645
C13	H40	1.095173
C14	C16	1.388458
C14	C17	1.386856
C16	H41	1.083654
C16	C18	1.386977
C17	H42	1.082258
C17	C19	1.387550
C18	C20	1.390865
C19	C20	1.385938
C19	H43	1.081706
C20	H44	1.082196
C21	C22	1.386264
C21	C23	1.389043
C22	C24	1.388307
C22	H45	1.082571
C23	C25	1.387222
C23	H46	1.082923
C24	H47	1.082037
C24	C26	1.387705
C25	H48	1.082071
C25	C26	1.389098
C26	H49	1.081684

Solvation input


CPCM Dielectric	-0.03375056Eh
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	-1132.68401610	Eh
Nuclear Repulsion	2208.01089200	Eh
Electronic Energy	-3340.69490809	Eh
One Electron Energy	-5925.12520672	Eh
Two Electron Energy	2584.43029863	Eh
Potential Energy	-2260.33230245	Eh
Kinetic Energy	1127.64828635	Eh
Virial Ratio	2.00446569
Dispersion correction	-0.023391354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04252	-28.77341	1.26911
y	2.72385	-3.95257	-1.22872
z	-10.43724	9.10037	-1.33687
μ [Debye]			5.63088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6840161	Eh
Final Single Point Energy	-1132.70740745
CPCM Dielectric	-0.03375056	Eh
Nuclear Repulsion	2208.010892	Eh
Dispersion correction	-0.023391354	Eh

Report data

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