Fenpropathrin_CONF579_water

Title:	Fenpropathrin_CONF579_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459609
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_CONF579_water
O	0.187044	2.168020	-1.487275
O	0.498606	2.626091	0.671203
O	-0.649368	-2.529188	-0.080173
N	-2.121996	4.425556	-0.431479
C	3.540158	2.895536	-0.036534
C	3.371770	1.415606	0.077968
C	2.386615	2.224336	-0.775197
C	3.293440	3.804451	1.145552
C	4.623607	3.462323	-0.928291
C	4.283342	0.484692	-0.690579
C	2.919606	0.780214	1.371945
C	0.979385	2.370833	-0.405771
C	-1.208959	2.116135	-1.256905
C	-1.619305	0.946049	-0.384713
C	-1.703336	3.405400	-0.758777
C	-1.000137	-0.277493	-0.612249
C	-2.610293	1.053293	0.580440
C	-1.352782	-1.379577	0.151446
C	-2.961690	-0.063399	1.326835
C	-2.333916	-1.281946	1.131134
C	-1.257429	-3.753056	0.067248
C	-2.521070	-4.011883	-0.448912
C	-0.528883	-4.750208	0.698182
C	-3.055363	-5.285640	-0.318477
C	-1.071080	-6.023212	0.809681
C	-2.336822	-6.294922	0.309398
H	2.534256	2.114959	-1.843757
H	2.584233	3.429250	1.875952
H	4.237757	3.971847	1.667258
H	2.934795	4.778037	0.806999
H	4.747858	2.915967	-1.860854
H	4.390213	4.496513	-1.187455
H	5.584210	3.462260	-0.409492
H	3.810886	-0.492347	-0.805600
H	4.530538	0.843968	-1.687331
H	5.218393	0.334595	-0.147010
H	2.382296	-0.148052	1.168458
H	3.795298	0.523676	1.971259
H	2.276968	1.401029	1.988207
H	-1.644804	1.988884	-2.251861
H	-0.235923	-0.387695	-1.371924
H	-3.109213	1.994791	0.769113
H	-3.727051	0.022201	2.086425
H	-2.606312	-2.134607	1.739149
H	-3.084774	-3.236507	-0.952355
H	0.455975	-4.533482	1.092019
H	-4.039570	-5.489138	-0.719543
H	-0.500377	-6.801853	1.298330
H	-2.758622	-7.286541	0.403164

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	1.355946
O1	C13	1.415834
O2	C12	1.206722
O3	C18	1.367496
O3	C21	1.374527
N4	C15	1.150269
C5	C7	1.525383
C5	C8	1.511398
C5	C9	1.513387
C5	C6	1.493873
C6	C7	1.533775
C6	C11	1.510812
C6	C10	1.512689
C7	C12	1.462270
C7	H27	1.084242
C8	H30	1.091382
C8	H29	1.091757
C8	H28	1.085004
C9	H33	1.091747
C9	H31	1.087942
C9	H32	1.091415
C10	H35	1.087980
C10	H36	1.091933
C10	H34	1.091352
C11	H37	1.091690
C11	H38	1.091708
C11	H39	1.085437
C13	C14	1.515983
C13	H40	1.093660
C13	C15	1.467905
C14	C17	1.387472
C14	C16	1.390035
C16	H41	1.083178
C16	C18	1.386426
C17	C19	1.388375
C17	H42	1.082098
C18	C20	1.389944
C19	C20	1.384650
C19	H43	1.081703
C20	H44	1.082087
C21	C22	1.389317
C21	C23	1.386784
C22	C24	1.387422
C22	H45	1.082786
C23	C25	1.388146
C23	H46	1.082600
C24	C26	1.388949
C24	H47	1.082095
C25	C26	1.387880
C25	H48	1.082017
C26	H49	1.081673

Solvation input


CPCM Dielectric	-0.03600395Eh
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	-1132.68325015	Eh
Nuclear Repulsion	2241.51398484	Eh
Electronic Energy	-3374.19723499	Eh
One Electron Energy	-5992.52439729	Eh
Two Electron Energy	2618.32716231	Eh
Potential Energy	-2260.33367087	Eh
Kinetic Energy	1127.65042072	Eh
Virial Ratio	2.00446311
Dispersion correction	-0.024429314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.24064	-25.34361	0.89703
y	1.59454	-3.92823	-2.33370
z	3.64119	-4.58733	-0.94614
μ [Debye]			6.79473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68325015	Eh
Final Single Point Energy	-1132.70767946
CPCM Dielectric	-0.03600395	Eh
Nuclear Repulsion	2241.51398484	Eh
Dispersion correction	-0.024429314	Eh

Report data

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