Fenpropathrin_CONF526_water

Title:	Fenpropathrin_CONF526_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459597
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_CONF526_water
O	0.580648	2.051007	0.431763
O	1.021115	2.612788	-1.688162
O	-2.357268	-2.250261	1.409684
N	-1.835106	3.149647	2.384267
C	3.978555	1.827675	-1.090717
C	3.897301	3.170936	-0.440137
C	2.812446	2.126322	-0.154535
C	3.776281	1.672125	-2.580861
C	4.968826	0.803126	-0.578966
C	4.798973	3.504952	0.727375
C	3.576796	4.406780	-1.247035
C	1.425497	2.294191	-0.597030
C	-0.816380	2.178794	0.182058
C	-1.429024	0.854103	-0.197618
C	-1.383486	2.710698	1.421833
C	-1.608982	-0.131935	0.763486
C	-1.763644	0.611009	-1.523153
C	-2.145879	-1.357649	0.397742
C	-2.290300	-0.622553	-1.875931
C	-2.489672	-1.611534	-0.925258
C	-2.395025	-3.598841	1.133340
C	-3.513840	-4.312035	1.532730
C	-1.319052	-4.234175	0.528094
C	-3.551108	-5.685512	1.329829
C	-1.373731	-5.604727	0.322080
C	-2.486645	-6.334542	0.720763
H	2.889713	1.671062	0.826403
H	4.750146	1.698748	-3.073427
H	3.327295	0.703363	-2.806375
H	3.161399	2.436072	-3.044594
H	5.963107	0.999461	-0.984869
H	5.049496	0.779943	0.505763
H	4.674660	-0.196842	-0.902826
H	5.779249	3.827330	0.370778
H	4.374510	4.326245	1.306974
H	4.949835	2.671135	1.409585
H	3.097288	5.155593	-0.614113
H	4.504271	4.844724	-1.621147
H	2.930175	4.240754	-2.103057
H	-1.013464	2.918282	-0.599243
H	-1.350242	0.043678	1.801417
H	-1.621816	1.378753	-2.271823
H	-2.559757	-0.817584	-2.904960
H	-2.919401	-2.560024	-1.219759
H	-4.343653	-3.800340	2.003226
H	-0.445876	-3.669697	0.225195
H	-4.421443	-6.245729	1.645077
H	-0.536951	-6.104294	-0.147871
H	-2.520868	-7.403852	0.560946

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	1.353264
O1	C13	1.424910
O2	C12	1.206482
O3	C18	1.365821
O3	C21	1.377120
N4	C15	1.150181
C5	C9	1.514010
C5	C8	1.511833
C5	C7	1.524938
C5	C6	1.494726
C6	C10	1.512502
C6	C11	1.510337
C6	C7	1.532872
C7	C12	1.465472
C7	H27	1.084192
C8	H29	1.091304
C8	H28	1.091670
C8	H30	1.084778
C9	H32	1.087972
C9	H33	1.091492
C9	H31	1.091741
C10	H34	1.091801
C10	H36	1.087851
C10	H35	1.091158
C11	H37	1.091439
C11	H38	1.091771
C11	H39	1.085568
C13	C14	1.508076
C13	C15	1.463411
C13	H40	1.093671
C14	C16	1.388660
C14	C17	1.388563
C16	C18	1.387228
C16	H41	1.084014
C17	H42	1.081690
C17	C19	1.386901
C18	C20	1.390317
C19	H43	1.081455
C19	C20	1.386222
C20	H44	1.082142
C21	C22	1.385606
C21	C23	1.388413
C22	C24	1.388883
C22	H45	1.082492
C23	C25	1.387027
C23	H46	1.082968
C24	H47	1.081992
C24	C26	1.387546
C25	H48	1.081953
C25	C26	1.389300
C26	H49	1.081729

Solvation input


CPCM Dielectric	-0.03177694Eh
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	-1132.68424640	Eh
Nuclear Repulsion	2180.72440177	Eh
Electronic Energy	-3313.40864817	Eh
One Electron Energy	-5870.50641855	Eh
Two Electron Energy	2557.09777039	Eh
Potential Energy	-2260.33929337	Eh
Kinetic Energy	1127.65504697	Eh
Virial Ratio	2.00445987
Dispersion correction	-0.023065245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.35077	-29.95868	1.39210
y	6.42384	-7.92742	-1.50358
z	-10.79671	9.38148	-1.41523
μ [Debye]			6.32982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6842464	Eh
Final Single Point Energy	-1132.70731165
CPCM Dielectric	-0.03177694	Eh
Nuclear Repulsion	2180.72440177	Eh
Dispersion correction	-0.023065245	Eh

Report data

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