Fenpropathrin_CONF633_water

Title:	Fenpropathrin_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459634
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_CONF633_water
O	0.098052	2.895428	-0.198194
O	1.300429	1.320667	0.823438
O	-2.820797	-2.194310	0.830895
N	-1.104804	2.435088	2.939955
C	3.815474	2.962606	-0.132564
C	3.474517	2.178691	-1.356819
C	2.368220	2.939133	-0.617446
C	4.237135	2.259160	1.136731
C	4.505678	4.303513	-0.255753
C	3.817549	2.714348	-2.728585
C	3.514907	0.668485	-1.336777
C	1.269929	2.273499	0.083751
C	-1.084337	2.322335	0.326314
C	-1.389904	0.949745	-0.238349
C	-1.069454	2.353992	1.793179
C	-1.902133	-0.061455	0.559027
C	-1.200364	0.732589	-1.599147
C	-2.242628	-1.282519	-0.007602
C	-1.525782	-0.498988	-2.145448
C	-2.053420	-1.515283	-1.362056
C	-2.573621	-3.537521	0.690034
C	-1.298953	-4.034087	0.448556
C	-3.648583	-4.394518	0.876374
C	-1.110521	-5.407941	0.394059
C	-3.442278	-5.765854	0.830471
C	-2.175504	-6.278327	0.586136
H	2.052377	3.845640	-1.121373
H	3.776840	1.290508	1.302231
H	5.317999	2.105238	1.114071
H	4.017224	2.880636	2.006496
H	4.171118	4.887772	-1.110529
H	4.319291	4.901467	0.638079
H	5.585931	4.171264	-0.343367
H	4.851820	2.475521	-2.984559
H	3.177602	2.251737	-3.482058
H	3.692694	3.791624	-2.816353
H	3.231297	0.216729	-0.391295
H	2.853365	0.263222	-2.104558
H	4.527122	0.330803	-1.568379
H	-1.876697	3.010849	0.019427
H	-2.055155	0.079534	1.622044
H	-0.807074	1.512901	-2.237146
H	-1.379838	-0.668342	-3.203798
H	-2.320560	-2.463667	-1.809705
H	-0.458615	-3.365086	0.312338
H	-4.635097	-3.990398	1.064843
H	-0.118334	-5.797516	0.208157
H	-4.279808	-6.433853	0.982611
H	-2.017934	-7.347841	0.549146

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	1.356313
O1	C13	1.414775
O2	C12	1.206630
O3	C18	1.367011
O3	C21	1.373009
N4	C15	1.150183
C5	C9	1.513139
C5	C7	1.526501
C5	C6	1.493176
C5	C8	1.511206
C6	C11	1.510879
C6	C7	1.532592
C6	C10	1.512065
C7	H27	1.084184
C7	C12	1.463212
C8	H28	1.085149
C8	H29	1.092004
C8	H30	1.091368
C9	H33	1.091839
C9	H32	1.091432
C9	H31	1.088086
C10	H34	1.091915
C10	H36	1.088033
C10	H35	1.091450
C11	H39	1.091901
C11	H38	1.091496
C11	H37	1.085566
C13	H40	1.093648
C13	C15	1.467282
C13	C14	1.515328
C14	C17	1.390990
C14	C16	1.385898
C16	C18	1.388525
C16	H41	1.083189
C17	H42	1.081946
C17	C19	1.386046
C18	C20	1.387272
C19	H43	1.081705
C19	C20	1.387429
C20	H44	1.082213
C21	C23	1.387339
C21	C22	1.389125
C22	H45	1.082721
C22	C24	1.387786
C23	C25	1.387527
C23	H46	1.082610
C24	C26	1.388760
C24	H47	1.082018
C25	H48	1.082047
C25	C26	1.388180
C26	H49	1.081692

Solvation input


CPCM Dielectric	-0.03646950Eh
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	-1132.68300378	Eh
Nuclear Repulsion	2220.74726582	Eh
Electronic Energy	-3353.43026960	Eh
One Electron Energy	-5951.16856429	Eh
Two Electron Energy	2597.73829469	Eh
Potential Energy	-2260.33373604	Eh
Kinetic Energy	1127.65073226	Eh
Virial Ratio	2.00446262
Dispersion correction	-0.024017706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.82384	-29.05657	0.76727
y	7.44003	-7.27860	0.16143
z	-12.63277	9.48650	-3.14627
μ [Debye]			8.24177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68300378	Eh
Final Single Point Energy	-1132.70702148
CPCM Dielectric	-0.0364695	Eh
Nuclear Repulsion	2220.74726582	Eh
Dispersion correction	-0.024017706	Eh

Report data

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