Fenpropathrin_CONF735_water

Title:	Fenpropathrin_CONF735_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459667
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_CONF735_water
O	0.571514	1.904441	0.453124
O	0.282357	3.331770	-1.231756
O	-1.951628	-2.460490	-1.149713
N	-1.081579	1.098217	3.177907
C	3.564366	2.002643	0.075287
C	3.189924	1.220083	-1.145576
C	2.462419	2.531286	-0.832423
C	3.299032	1.460146	1.462581
C	4.832659	2.831570	0.070666
C	4.076684	1.242575	-2.371065
C	2.467916	-0.102999	-1.026732
C	1.020571	2.632511	-0.575942
C	-0.826676	1.944870	0.717452
C	-1.618636	1.068987	-0.222961
C	-0.957588	1.465967	2.095229
C	-1.392412	-0.302671	-0.230724
C	-2.555502	1.635547	-1.075286
C	-2.136018	-1.106420	-1.081754
C	-3.276172	0.819500	-1.935864
C	-3.076961	-0.551234	-1.939488
C	-1.695728	-3.168886	0.001132
C	-2.404676	-2.940286	1.174060
C	-0.736602	-4.167864	-0.067748
C	-2.133907	-3.719858	2.288986
C	-0.485489	-4.948142	1.052588
C	-1.175989	-4.724217	2.235303
H	2.770104	3.351773	-1.472100
H	2.482490	0.749208	1.533968
H	4.198611	0.951958	1.815878
H	3.094205	2.273323	2.160785
H	4.786174	3.587836	0.856449
H	5.702830	2.203416	0.270947
H	5.006378	3.353588	-0.868206
H	4.529934	2.213339	-2.560671
H	4.881372	0.511137	-2.272278
H	3.499131	0.975930	-3.258093
H	3.200150	-0.912822	-1.011232
H	1.852366	-0.211783	-0.138777
H	1.825634	-0.264341	-1.894520
H	-1.205294	2.971060	0.690428
H	-0.651220	-0.740785	0.428117
H	-2.726501	2.703906	-1.065153
H	-4.007874	1.253064	-2.603943
H	-3.647695	-1.190378	-2.600850
H	-3.160987	-2.167033	1.224322
H	-0.196205	-4.336483	-0.990439
H	-2.683056	-3.541491	3.204052
H	0.260746	-5.729767	0.997926
H	-0.972893	-5.330076	3.108055

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	1.338176
O1	C13	1.423530
O2	C12	1.209965
O3	C21	1.375410
O3	C18	1.368256
N4	C15	1.150133
C5	C9	1.515160
C5	C7	1.522395
C5	C8	1.513040
C5	C6	1.497703
C6	C11	1.511941
C6	C10	1.512836
C6	C7	1.531856
C7	C12	1.467976
C7	H27	1.084922
C8	H28	1.085021
C8	H29	1.091932
C8	H30	1.091192
C9	H31	1.091583
C9	H32	1.091736
C9	H33	1.088192
C10	H36	1.091552
C10	H35	1.091917
C10	H34	1.088011
C11	H37	1.091888
C11	H39	1.091610
C11	H38	1.085910
C13	C15	1.464498
C13	H40	1.094142
C13	C14	1.509552
C14	C16	1.390210
C14	C17	1.387504
C16	H41	1.084150
C16	C18	1.386800
C17	H42	1.082005
C17	C19	1.387765
C18	C20	1.388997
C19	C20	1.385139
C19	H43	1.081524
C20	H44	1.082424
C21	C22	1.389469
C21	C23	1.386587
C22	C24	1.387122
C22	H45	1.082799
C23	H46	1.082506
C23	C25	1.388180
C24	C26	1.388966
C24	H47	1.082001
C25	C26	1.387713
C25	H48	1.082032
C26	H49	1.081670

Solvation input


CPCM Dielectric	-0.03427867Eh
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	-1132.68093351	Eh
Nuclear Repulsion	2289.81927975	Eh
Electronic Energy	-3422.50021327	Eh
One Electron Energy	-6088.55998200	Eh
Two Electron Energy	2666.05976873	Eh
Potential Energy	-2260.33802592	Eh
Kinetic Energy	1127.65709241	Eh
Virial Ratio	2.00445511
Dispersion correction	-0.026083630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93083	-25.99880	0.93203
y	2.31425	-2.60554	-0.29129
z	-3.75931	3.00808	-0.75123
μ [Debye]			3.13154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68093351	Eh
Final Single Point Energy	-1132.70701714
CPCM Dielectric	-0.03427867	Eh
Nuclear Repulsion	2289.81927975	Eh
Dispersion correction	-0.026083630	Eh

Report data

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