Fenpropathrin_CONF711_water

Title:	Fenpropathrin_CONF711_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459656
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_CONF711_water
O	0.463484	1.887406	0.344639
O	0.296560	2.955430	-1.599709
O	-2.207922	-2.367693	-1.000337
N	-1.300752	1.662060	3.117557
C	3.488064	1.908080	0.017066
C	3.081780	0.685727	-0.743297
C	2.386228	2.018315	-1.036289
C	3.202406	2.046127	1.495859
C	4.775587	2.622246	-0.338609
C	3.964577	0.163221	-1.857021
C	2.351848	-0.453565	-0.067697
C	0.971479	2.332975	-0.811099
C	-0.919928	2.115327	0.571582
C	-1.801010	1.197029	-0.241541
C	-1.112903	1.861926	2.000585
C	-1.563736	-0.172989	-0.210277
C	-2.830622	1.725517	-1.003254
C	-2.384748	-1.015093	-0.945061
C	-3.638283	0.868809	-1.739343
C	-3.424277	-0.497999	-1.711354
C	-1.566170	-3.030375	0.020484
C	-0.564298	-3.921793	-0.330124
C	-1.948110	-2.870257	1.346544
C	0.060040	-4.667034	0.661286
C	-1.305097	-3.609915	2.328018
C	-0.302224	-4.510553	1.991587
H	2.712885	2.480154	-1.961586
H	4.088779	1.738348	2.054095
H	3.006721	3.088689	1.752454
H	2.372243	1.453468	1.865886
H	4.962236	2.673809	-1.409314
H	4.749660	3.647460	0.035332
H	5.629091	2.125057	0.126477
H	4.774439	-0.443622	-1.446884
H	3.385828	-0.473600	-2.528390
H	4.410570	0.949476	-2.462539
H	1.775252	-0.178204	0.809416
H	1.673594	-0.941141	-0.770653
H	3.080324	-1.202381	0.249738
H	-1.188238	3.160399	0.387224
H	-0.749422	-0.571775	0.383050
H	-3.001060	2.793934	-1.023300
H	-4.444147	1.268974	-2.339544
H	-4.055478	-1.166684	-2.282528
H	-0.281599	-4.037433	-1.368640
H	-2.738256	-2.180425	1.615391
H	0.837740	-5.368000	0.388412
H	-1.599032	-3.485332	3.361852
H	0.189896	-5.089117	2.761833

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	1.338776
O1	C13	1.420310
O2	C12	1.210319
O3	C21	1.375888
O3	C18	1.365229
N4	C15	1.150157
C5	C9	1.514679
C5	C8	1.512444
C5	C7	1.528316
C5	C6	1.495783
C6	C11	1.512357
C6	C10	1.514174
C6	C7	1.531479
C7	H27	1.084516
C7	C12	1.466709
C8	H29	1.091361
C8	H30	1.085051
C8	H28	1.091793
C9	H32	1.091590
C9	H33	1.091774
C9	H31	1.088074
C10	H36	1.088007
C10	H34	1.091947
C10	H35	1.091434
C11	H37	1.085179
C11	H39	1.091864
C11	H38	1.091744
C13	C14	1.510214
C13	H40	1.094602
C13	C15	1.464070
C14	C16	1.390764
C14	C17	1.385499
C16	H41	1.083593
C16	C18	1.386761
C17	H42	1.082112
C17	C19	1.388557
C18	C20	1.391119
C19	C20	1.383743
C19	H43	1.081568
C20	H44	1.082494
C21	C22	1.386109
C21	C23	1.389227
C22	C24	1.388552
C22	H45	1.082500
C23	H46	1.082810
C23	C25	1.387030
C24	C26	1.387596
C24	H47	1.081957
C25	H48	1.082003
C25	C26	1.389276
C26	H49	1.081757

Solvation input


CPCM Dielectric	-0.03461102Eh
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	-1132.68117827	Eh
Nuclear Repulsion	2309.83840593	Eh
Electronic Energy	-3442.51958420	Eh
One Electron Energy	-6128.53536652	Eh
Two Electron Energy	2686.01578232	Eh
Potential Energy	-2260.34052784	Eh
Kinetic Energy	1127.65934957	Eh
Virial Ratio	2.00445332
Dispersion correction	-0.026581233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.76480	-26.55940	1.20540
y	0.23474	-0.75826	-0.52352
z	-1.61641	1.06774	-0.54867
μ [Debye]			3.61981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68117827	Eh
Final Single Point Energy	-1132.7077595
CPCM Dielectric	-0.03461102	Eh
Nuclear Repulsion	2309.83840593	Eh
Dispersion correction	-0.026581233	Eh

Report data

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