Fenpropathrin_CONF207_water

Title:	Fenpropathrin_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459535
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_CONF207_water
O	0.102370	2.525962	0.665128
O	1.222548	0.602249	0.551115
O	-2.896890	-2.368242	-0.952168
N	-0.801350	0.499206	3.237822
C	3.771793	2.343032	0.032489
C	3.126932	2.322419	-1.315112
C	2.286674	2.672140	-0.080689
C	4.247745	1.069172	0.692903
C	4.657658	3.508921	0.419365
C	3.362086	3.459004	-2.285005
C	2.892109	1.024721	-2.051670
C	1.213906	1.798965	0.395057
C	-1.075091	1.807575	0.989030
C	-1.575430	0.958932	-0.163157
C	-0.895830	1.051040	2.233262
C	-1.985546	-0.353181	0.019347
C	-1.641176	1.545761	-1.422726
C	-2.443286	-1.083928	-1.070784
C	-2.103626	0.803906	-2.498122
C	-2.499473	-0.514346	-2.333761
C	-2.357961	-3.208820	-0.006371
C	-3.241063	-3.970557	0.743333
C	-0.984527	-3.343834	0.154570
C	-2.742669	-4.884950	1.661543
C	-0.501211	-4.252304	1.084995
C	-1.373626	-5.025847	1.840134
H	2.045785	3.725575	0.007364
H	4.136263	1.135968	1.776383
H	3.745619	0.165153	0.364329
H	5.311978	0.941031	0.485291
H	4.793188	3.532145	1.502142
H	5.645950	3.404646	-0.032853
H	4.255284	4.476273	0.125162
H	2.555617	3.499163	-3.019374
H	3.414173	4.434760	-1.806662
H	4.294959	3.303810	-2.830885
H	2.008573	1.107750	-2.687533
H	3.743447	0.821509	-2.704247
H	2.757429	0.154513	-1.416766
H	-1.814342	2.582225	1.208584
H	-1.950182	-0.811252	0.999910
H	-1.333279	2.572174	-1.572578
H	-2.151868	1.255434	-3.479855
H	-2.854366	-1.094819	-3.175478
H	-4.308386	-3.853383	0.604764
H	-0.295555	-2.753320	-0.436595
H	-3.432068	-5.482301	2.243710
H	0.567975	-4.359599	1.212654
H	-0.987831	-5.734847	2.560265

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	1.355351
O1	C13	1.416830
O2	C12	1.206879
O3	C18	1.367219
O3	C21	1.375336
N4	C15	1.150038
C5	C9	1.514506
C5	C7	1.525352
C5	C6	1.494088
C5	C8	1.511753
C6	C11	1.510523
C6	C10	1.512553
C6	C7	1.533668
C7	H27	1.084208
C7	C12	1.462737
C8	H28	1.091246
C8	H30	1.091840
C8	H29	1.085054
C9	H32	1.091831
C9	H33	1.088223
C9	H31	1.091473
C10	H35	1.087945
C10	H36	1.091935
C10	H34	1.091468
C11	H37	1.091719
C11	H39	1.085589
C11	H38	1.091755
C13	C14	1.515938
C13	C15	1.467172
C13	H40	1.093059
C14	C16	1.386774
C14	C17	1.391116
C16	H41	1.082859
C16	C18	1.389929
C17	C19	1.385888
C17	H42	1.082026
C18	C20	1.386612
C19	H43	1.081667
C19	C20	1.386181
C20	H44	1.082306
C21	C22	1.386423
C21	C23	1.389407
C22	C24	1.388388
C22	H45	1.082640
C23	H46	1.082989
C23	C25	1.387301
C24	C26	1.387813
C24	H47	1.082136
C25	C26	1.389141
C25	H48	1.082113
C26	H49	1.081715

Solvation input


CPCM Dielectric	-0.03605811Eh
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	-1132.68295522	Eh
Nuclear Repulsion	2276.37795898	Eh
Electronic Energy	-3409.06091420	Eh
One Electron Energy	-6062.78366859	Eh
Two Electron Energy	2653.72275440	Eh
Potential Energy	-2260.33406613	Eh
Kinetic Energy	1127.65111091	Eh
Virial Ratio	2.00446224
Dispersion correction	-0.025049624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.52438	-27.91634	0.60804
y	11.92284	-10.06648	1.85635
z	-9.66645	7.82681	-1.83964
μ [Debye]			6.82038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68295522	Eh
Final Single Point Energy	-1132.70800484
CPCM Dielectric	-0.03605811	Eh
Nuclear Repulsion	2276.37795898	Eh
Dispersion correction	-0.025049624	Eh

Report data

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