Fenpropathrin_CONF687_water

Title:	Fenpropathrin_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459647
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_CONF687_water
O	0.444916	0.926739	-1.386629
O	0.460642	2.730888	-0.077808
O	-2.722009	-2.425160	1.290476
N	-1.546607	3.431644	-2.609515
C	3.596456	2.455020	-0.364964
C	3.265844	1.716214	0.890491
C	2.463392	1.425147	-0.376545
C	3.300616	3.930619	-0.500270
C	4.821399	2.075918	-1.167841
C	4.157028	0.585782	1.359424
C	2.640983	2.426858	2.068657
C	1.058319	1.795656	-0.552222
C	-0.948195	1.086884	-1.616510
C	-1.784901	0.688651	-0.421817
C	-1.263508	2.424065	-2.131122
C	-1.849610	-0.673473	-0.138566
C	-2.453608	1.605599	0.374601
C	-2.576688	-1.109489	0.958789
C	-3.187923	1.151645	1.462632
C	-3.247396	-0.196222	1.765913
C	-1.875214	-3.369339	0.751482
C	-2.427044	-4.365312	-0.037543
C	-0.518326	-3.354757	1.044733
C	-1.605837	-5.369280	-0.533963
C	0.292623	-4.357202	0.533681
C	-0.246525	-5.366006	-0.255160
H	2.719122	0.490956	-0.863970
H	3.123838	4.186514	-1.546462
H	2.447795	4.282846	0.071453
H	4.170824	4.501288	-0.170171
H	5.708046	2.568064	-0.762860
H	5.013251	1.005225	-1.186550
H	4.708917	2.404243	-2.202732
H	4.521447	-0.044768	0.550932
H	5.023717	0.979155	1.894343
H	3.610225	-0.058392	2.050428
H	3.433852	2.782078	2.729971
H	2.024076	3.282878	1.816578
H	2.024783	1.734582	2.644991
H	-1.160189	0.398532	-2.438180
H	-1.341802	-1.378306	-0.785612
H	-2.418562	2.665131	0.160368
H	-3.713452	1.860455	2.088148
H	-3.817063	-0.545974	2.617425
H	-3.487683	-4.361051	-0.253880
H	-0.099869	-2.573821	1.667459
H	-2.033580	-6.152986	-1.145165
H	1.350512	-4.351856	0.760352
H	0.390057	-6.148231	-0.646566

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	1.351856
O1	C13	1.421003
O2	C12	1.207040
O3	C21	1.378060
O3	C18	1.364597
N4	C15	1.150748
C5	C9	1.512883
C5	C8	1.511033
C5	C7	1.531211
C5	C6	1.493756
C6	C10	1.513930
C6	C7	1.527753
C6	C11	1.511139
C7	H27	1.084294
C7	C12	1.463684
C8	H30	1.091737
C8	H28	1.091444
C8	H29	1.085465
C9	H31	1.091952
C9	H33	1.091535
C9	H32	1.087907
C10	H36	1.091531
C10	H35	1.091801
C10	H34	1.088142
C11	H37	1.091860
C11	H38	1.084845
C11	H39	1.091380
C13	C15	1.467072
C13	H40	1.092663
C13	C14	1.511938
C14	C16	1.392767
C14	C17	1.386450
C16	H41	1.083202
C16	C18	1.386701
C17	H42	1.081542
C17	C19	1.388922
C18	C20	1.391170
C19	C20	1.382846
C19	H43	1.081602
C20	H44	1.082552
C21	C23	1.388292
C21	C22	1.385294
C22	C24	1.388800
C22	H45	1.082486
C23	C25	1.386978
C23	H46	1.082938
C24	C26	1.387613
C24	H47	1.082001
C25	C26	1.389473
C25	H48	1.081914
C26	H49	1.081809

Solvation input


CPCM Dielectric	-0.03565503Eh
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	-1132.68302532	Eh
Nuclear Repulsion	2256.63350800	Eh
Electronic Energy	-3389.31653332	Eh
One Electron Energy	-6022.48949909	Eh
Two Electron Energy	2633.17296577	Eh
Potential Energy	-2260.33663249	Eh
Kinetic Energy	1127.65360717	Eh
Virial Ratio	2.00446007
Dispersion correction	-0.024141108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10471	-28.41976	1.68495
y	5.99644	-8.48407	-2.48762
z	6.27731	-5.86865	0.40866
μ [Debye]			7.70728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68302532	Eh
Final Single Point Energy	-1132.70716643
CPCM Dielectric	-0.03565503	Eh
Nuclear Repulsion	2256.633508	Eh
Dispersion correction	-0.024141108	Eh

Report data

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