Fenpropathrin_CONF700_water

Title:	Fenpropathrin_CONF700_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459654
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_CONF700_water
O	0.330641	1.825438	0.301888
O	0.926400	3.845360	-0.443384
O	-2.647494	-2.351618	-0.519639
N	-1.655103	2.156595	2.948716
C	3.242146	1.013138	0.411091
C	2.953699	0.877006	-1.050716
C	2.585361	2.176917	-0.327251
C	2.506821	0.178325	1.437266
C	4.659949	1.281769	0.872754
C	4.074120	0.995040	-2.060652
C	1.882287	-0.066559	-1.547057
C	1.224551	2.705452	-0.170996
C	-1.035596	2.202832	0.408636
C	-1.882905	1.231581	-0.372953
C	-1.372943	2.177275	1.833853
C	-1.862887	-0.118302	-0.037369
C	-2.642771	1.686944	-1.438829
C	-2.601695	-1.014083	-0.795039
C	-3.392817	0.779266	-2.175855
C	-3.371344	-0.568917	-1.865105
C	-1.583448	-2.932610	0.136153
C	-0.301452	-2.862994	-0.392879
C	-1.836394	-3.621284	1.311058
C	0.741700	-3.480759	0.280176
C	-0.785586	-4.250543	1.966348
C	0.504311	-4.175797	1.460106
H	3.263416	2.994531	-0.547378
H	3.118682	-0.692084	1.683294
H	2.365654	0.742094	2.361036
H	1.536868	-0.196015	1.124766
H	4.652644	1.686901	1.886445
H	5.237910	0.355730	0.893868
H	5.193161	1.993653	0.245842
H	4.813647	1.749576	-1.801239
H	4.592921	0.039855	-2.166240
H	3.670948	1.257908	-3.040368
H	2.332399	-1.038072	-1.763687
H	1.065810	-0.237732	-0.853476
H	1.450077	0.305672	-2.477989
H	-1.201182	3.220846	0.047430
H	-1.276867	-0.462118	0.807430
H	-2.648473	2.738478	-1.694539
H	-3.989408	1.124383	-3.009391
H	-3.947568	-1.277608	-2.446026
H	-0.117143	-2.333128	-1.319324
H	-2.842571	-3.667075	1.707827
H	1.743325	-3.421509	-0.125372
H	-0.979713	-4.792334	2.882703
H	1.320791	-4.659273	1.979560

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	C13	1.421417
O1	C12	1.340567
O2	C12	1.209330
O3	C21	1.378335
O3	C18	1.366361
N4	C15	1.150201
C5	C6	1.496200
C5	C7	1.526728
C5	C9	1.515078
C5	C8	1.513490
C6	C7	1.532594
C6	C10	1.513025
C6	C11	1.511487
C7	C12	1.468186
C7	H27	1.084761
C8	H29	1.091382
C8	H28	1.092024
C8	H30	1.085631
C9	H31	1.091675
C9	H33	1.088169
C9	H32	1.091803
C10	H36	1.091554
C10	H34	1.087897
C10	H35	1.092100
C11	H37	1.092413
C11	H38	1.084891
C11	H39	1.091786
C13	H40	1.092813
C13	C15	1.464821
C13	C14	1.507363
C14	C16	1.391115
C14	C17	1.385945
C16	H41	1.084119
C16	C18	1.386479
C17	H42	1.082194
C17	C19	1.389120
C18	C20	1.391249
C19	H43	1.081577
C19	C20	1.383699
C20	H44	1.082472
C21	C23	1.385155
C21	C22	1.388609
C22	C24	1.386652
C22	H45	1.083064
C23	H46	1.082550
C23	C25	1.389089
C24	H47	1.082235
C24	C26	1.389844
C25	H48	1.082095
C25	C26	1.387697
C26	H49	1.081768

Solvation input


CPCM Dielectric	-0.03452793Eh
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	-1132.68074920	Eh
Nuclear Repulsion	2331.13532885	Eh
Electronic Energy	-3463.81607805	Eh
One Electron Energy	-6170.44156651	Eh
Two Electron Energy	2706.62548846	Eh
Potential Energy	-2260.33593234	Eh
Kinetic Energy	1127.65518314	Eh
Virial Ratio	2.00445665
Dispersion correction	-0.028112251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.22352	-25.98235	1.24118
y	-4.79390	3.36188	-1.43202
z	-5.24741	3.64874	-1.59867
μ [Debye]			6.30190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6807492	Eh
Final Single Point Energy	-1132.70886145
CPCM Dielectric	-0.03452793	Eh
Nuclear Repulsion	2331.13532885	Eh
Dispersion correction	-0.028112251	Eh

Report data

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