Fenpropathrin_CONF120_water

Title:	Fenpropathrin_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459500
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_CONF120_water
O	0.453419	1.672035	0.767517
O	0.702046	2.534325	-1.274363
O	-2.114639	-2.543301	-0.802184
N	-1.831135	1.797218	3.143258
C	3.427350	0.942943	-1.251425
C	3.791529	2.279849	-0.693285
C	2.578053	1.542047	-0.127741
C	2.875398	0.808198	-2.651911
C	4.229202	-0.283049	-0.869911
C	4.964563	2.406968	0.255079
C	3.628463	3.538918	-1.512609
C	1.195068	1.982881	-0.320756
C	-0.928155	1.989461	0.697449
C	-1.703074	1.047254	-0.194743
C	-1.413716	1.879527	2.074367
C	-1.523420	-0.323761	-0.054177
C	-2.589205	1.556384	-1.131822
C	-2.258816	-1.184751	-0.855613
C	-3.309154	0.681101	-1.933025
C	-3.152963	-0.688047	-1.796877
C	-1.814237	-3.158065	0.390886
C	-2.491313	-2.847906	1.564074
C	-0.846377	-4.150850	0.367576
C	-2.180916	-3.541048	2.724893
C	-0.555473	-4.845187	1.534125
C	-1.215048	-4.539815	2.716728
H	2.744022	1.088851	0.843079
H	2.207781	-0.052676	-2.715272
H	2.331327	1.672167	-3.017755
H	3.699708	0.629055	-3.344432
H	3.635109	-1.184746	-1.030540
H	5.121758	-0.363489	-1.493916
H	4.547572	-0.288175	0.170379
H	5.901709	2.460455	-0.302796
H	4.877441	3.325455	0.838183
H	5.042475	1.582575	0.960976
H	3.439516	4.393221	-0.860682
H	4.559353	3.740130	-2.045844
H	2.834716	3.508589	-2.250900
H	-1.084381	3.024788	0.378259
H	-0.820684	-0.711419	0.674011
H	-2.715688	2.626277	-1.237173
H	-4.000823	1.068001	-2.669081
H	-3.717203	-1.372191	-2.417630
H	-3.252440	-2.077612	1.578521
H	-0.331782	-4.383223	-0.556375
H	-2.703145	-3.298098	3.641016
H	0.195327	-5.624402	1.514993
H	-0.981206	-5.077592	3.625729

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	1.353147
O1	C13	1.419301
O2	C12	1.206867
O3	C21	1.375352
O3	C18	1.367223
N4	C15	1.150453
C5	C9	1.513795
C5	C8	1.511347
C5	C7	1.530652
C5	C6	1.493809
C6	C10	1.513791
C6	C11	1.511005
C6	C7	1.528632
C7	H27	1.084170
C7	C12	1.464321
C8	H28	1.091252
C8	H30	1.091405
C8	H29	1.084573
C9	H33	1.087929
C9	H31	1.091699
C9	H32	1.092021
C10	H35	1.091430
C10	H34	1.091938
C10	H36	1.088111
C11	H37	1.091120
C11	H39	1.084448
C11	H38	1.091504
C13	C14	1.511377
C13	C15	1.464158
C13	H40	1.094619
C14	C16	1.389862
C14	C17	1.386564
C16	H41	1.083686
C16	C18	1.387231
C17	H42	1.082482
C17	C19	1.387938
C18	C20	1.390033
C19	C20	1.384738
C19	H43	1.081608
C20	H44	1.082476
C21	C22	1.389604
C21	C23	1.386693
C22	C24	1.387189
C22	H45	1.082994
C23	H46	1.082816
C23	C25	1.388368
C24	C26	1.389425
C24	H47	1.082141
C25	C26	1.388107
C25	H48	1.082240
C26	H49	1.081744

Solvation input


CPCM Dielectric	-0.03319044Eh
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	-1132.68430853	Eh
Nuclear Repulsion	2256.57659048	Eh
Electronic Energy	-3389.26089902	Eh
One Electron Energy	-6022.43003781	Eh
Two Electron Energy	2633.16913879	Eh
Potential Energy	-2260.33120481	Eh
Kinetic Energy	1127.64689628	Eh
Virial Ratio	2.00446719
Dispersion correction	-0.024105329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.60087	-28.22665	1.37422
y	4.58133	-4.88202	-0.30069
z	-9.14659	8.31800	-0.82859
μ [Debye]			4.14980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68430853	Eh
Final Single Point Energy	-1132.70841386
CPCM Dielectric	-0.03319044	Eh
Nuclear Repulsion	2256.57659048	Eh
Dispersion correction	-0.024105329	Eh

Report data

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