Fenpropathrin_CONF114_water

Title:	Fenpropathrin_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459495
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_CONF114_water
O	0.158529	2.735568	0.460039
O	0.688290	2.133957	-1.622941
O	-1.502902	-1.913605	1.259026
N	-2.442080	3.982448	2.044375
C	3.045663	0.716795	-0.003817
C	3.649994	1.932792	-0.632439
C	2.344038	2.075144	0.131233
C	2.433098	-0.373585	-0.851689
C	3.623949	0.148725	1.272639
C	4.846279	2.591756	0.021419
C	3.711691	2.087874	-2.135383
C	1.033852	2.306723	-0.480117
C	-1.203609	2.789320	0.075144
C	-1.803181	1.415618	-0.134027
C	-1.882469	3.462351	1.184653
C	-1.377453	0.348028	0.645939
C	-2.775901	1.235456	-1.105235
C	-1.931933	-0.904629	0.439433
C	-3.333690	-0.022644	-1.286941
C	-2.918174	-1.099713	-0.520918
C	-1.286871	-3.165433	0.734215
C	-0.655582	-3.350591	-0.489650
C	-1.673511	-4.249997	1.507364
C	-0.425081	-4.642635	-0.940338
C	-1.424798	-5.536197	1.048926
C	-0.807139	-5.738624	-0.177396
H	2.434121	2.518417	1.116875
H	3.193673	-1.122402	-1.080896
H	1.636278	-0.878613	-0.300243
H	2.014125	-0.039506	-1.796210
H	3.957335	0.909919	1.974806
H	2.876296	-0.459832	1.784833
H	4.475794	-0.497472	1.050417
H	4.776931	2.638766	1.106414
H	5.763644	2.056771	-0.232403
H	4.953341	3.616476	-0.339214
H	3.646096	3.141610	-2.411920
H	4.676604	1.720449	-2.490006
H	2.942023	1.555345	-2.684213
H	-1.348721	3.402915	-0.820246
H	-0.616754	0.471153	1.407125
H	-3.094899	2.068274	-1.718702
H	-4.097818	-0.169383	-2.038220
H	-3.359764	-2.076220	-0.672915
H	-0.342155	-2.503993	-1.088110
H	-2.160031	-4.088681	2.460810
H	0.062812	-4.789442	-1.894964
H	-1.724792	-6.382220	1.653132
H	-0.622409	-6.742450	-0.535600

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	1.354249
O1	C13	1.416493
O2	C12	1.206361
O3	C18	1.368880
O3	C21	1.374471
N4	C15	1.150125
C5	C6	1.496339
C5	C9	1.512104
C5	C8	1.510977
C5	C7	1.534806
C6	C11	1.512183
C6	C10	1.514220
C6	C7	1.519533
C7	H27	1.084480
C7	C12	1.464228
C8	H29	1.092734
C8	H30	1.085941
C8	H28	1.091667
C9	H31	1.087934
C9	H33	1.092059
C9	H32	1.091636
C10	H35	1.091876
C10	H34	1.088225
C10	H36	1.091590
C11	H37	1.091391
C11	H39	1.084984
C11	H38	1.091703
C13	C14	1.513372
C13	C15	1.464524
C13	H40	1.095116
C14	C16	1.389007
C14	C17	1.386322
C16	C18	1.385367
C16	H41	1.083156
C17	H42	1.082445
C17	C19	1.388150
C18	C20	1.390325
C19	H43	1.081593
C19	C20	1.385468
C20	H44	1.082437
C21	C23	1.386913
C21	C22	1.389480
C22	H45	1.083106
C22	C24	1.387670
C23	C25	1.387924
C23	H46	1.082490
C24	C26	1.388971
C24	H47	1.082083
C25	H48	1.082043
C25	C26	1.387928
C26	H49	1.081712

Solvation input


CPCM Dielectric	-0.03399885Eh
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	-1132.68347790	Eh
Nuclear Repulsion	2276.26004497	Eh
Electronic Energy	-3408.94352287	Eh
One Electron Energy	-6061.42756536	Eh
Two Electron Energy	2652.48404249	Eh
Potential Energy	-2260.33867867	Eh
Kinetic Energy	1127.65520077	Eh
Virial Ratio	2.00445906
Dispersion correction	-0.025742279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.16981	-26.85878	1.31103
y	-5.33477	3.84078	-1.49399
z	-7.20504	6.05449	-1.15055
μ [Debye]			5.83761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6834779	Eh
Final Single Point Energy	-1132.70922018
CPCM Dielectric	-0.03399885	Eh
Nuclear Repulsion	2276.26004497	Eh
Dispersion correction	-0.025742279	Eh

Report data

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