Fenpropathrin_CONF724_water

Title:	Fenpropathrin_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459661
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_CONF724_water
O	0.519480	1.932015	0.419364
O	0.282828	3.210733	-1.386808
O	-1.936450	-2.414600	-1.122984
N	-1.202933	1.387686	3.173991
C	3.529952	1.989342	0.041980
C	3.117532	0.950859	-0.952250
C	2.417824	2.313464	-0.951066
C	3.264118	1.813174	1.520970
C	4.814573	2.762656	-0.172657
C	3.981319	0.672481	-2.163159
C	2.391997	-0.303017	-0.519215
C	0.994086	2.535897	-0.677390
C	-0.877042	2.041310	0.663954
C	-1.686280	1.129771	-0.227045
C	-1.042880	1.668405	2.070131
C	-1.423065	-0.235451	-0.222578
C	-2.665134	1.660795	-1.053820
C	-2.165641	-1.068305	-1.045957
C	-3.392125	0.814577	-1.879395
C	-3.150979	-0.549324	-1.876934
C	-1.583719	-3.118402	0.004173
C	-2.215405	-2.916660	1.225455
C	-0.606878	-4.092901	-0.139209
C	-1.849998	-3.698652	2.311755
C	-0.261033	-4.876156	0.953515
C	-0.874664	-4.679361	2.183007
H	2.729933	2.956329	-1.766964
H	3.063265	2.777594	1.991731
H	2.443681	1.146960	1.768200
H	4.160928	1.405462	1.992685
H	4.983928	3.046864	-1.209418
H	4.800620	3.682256	0.415582
H	5.673321	2.175037	0.158317
H	3.390957	0.182052	-2.939491
H	4.413026	1.568663	-2.603719
H	4.800738	-0.000106	-1.900533
H	3.122479	-1.099327	-0.359648
H	1.816417	-0.209785	0.396611
H	1.712462	-0.640139	-1.304738
H	-1.219988	3.075290	0.560610
H	-0.649058	-0.643495	0.417467
H	-2.859145	2.725556	-1.053900
H	-4.156705	1.219523	-2.528456
H	-3.720360	-1.211622	-2.516350
H	-2.985739	-2.163725	1.335630
H	-0.127948	-4.241980	-1.098832
H	-2.338978	-3.541044	3.264261
H	0.497787	-5.639285	0.839921
H	-0.598370	-5.287553	3.033864

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	1.338952
O1	C13	1.421986
O2	C12	1.210192
O3	C21	1.374860
O3	C18	1.367835
N4	C15	1.150186
C5	C8	1.512982
C5	C9	1.514706
C5	C7	1.525786
C5	C6	1.495671
C6	C11	1.511994
C6	C10	1.513249
C6	C7	1.531759
C7	H27	1.084609
C7	C12	1.466767
C8	H28	1.091817
C8	H29	1.085394
C8	H30	1.092251
C9	H32	1.091734
C9	H33	1.091919
C9	H31	1.088269
C10	H35	1.087937
C10	H36	1.092151
C10	H34	1.091668
C11	H38	1.085690
C11	H37	1.092326
C11	H39	1.092001
C13	C14	1.509851
C13	C15	1.464204
C13	H40	1.094261
C14	C16	1.390372
C14	C17	1.386975
C16	H41	1.084087
C16	C18	1.386729
C17	H42	1.082292
C17	C19	1.387867
C18	C20	1.389516
C19	C20	1.385057
C19	H43	1.081593
C20	H44	1.082445
C21	C22	1.389697
C21	C23	1.387236
C22	C24	1.387473
C22	H45	1.082804
C23	H46	1.082809
C23	C25	1.388216
C24	C26	1.389116
C24	H47	1.082224
C25	C26	1.388136
C25	H48	1.082163
C26	H49	1.081755

Solvation input


CPCM Dielectric	-0.03436020Eh
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	-1132.68122066	Eh
Nuclear Repulsion	2299.16882372	Eh
Electronic Energy	-3431.85004438	Eh
One Electron Energy	-6107.20037403	Eh
Two Electron Energy	2675.35032965	Eh
Potential Energy	-2260.33136145	Eh
Kinetic Energy	1127.65014079	Eh
Virial Ratio	2.00446156
Dispersion correction	-0.026333650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96675	-25.94963	1.01712
y	1.12245	-1.55120	-0.42876
z	-2.74298	2.05868	-0.68431
μ [Debye]			3.30105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68122066	Eh
Final Single Point Energy	-1132.70755431
CPCM Dielectric	-0.0343602	Eh
Nuclear Repulsion	2299.16882372	Eh
Dispersion correction	-0.026333650	Eh

Report data

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