Fenpropathrin_CONF86_water

Title:	Fenpropathrin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459678
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_CONF86_water
O	0.745094	1.417961	0.584525
O	0.777899	2.737043	-1.216635
O	-2.133198	-2.843118	-0.666591
N	-1.250688	1.207621	3.203404
C	3.672013	1.651934	-1.683942
C	3.894785	2.745421	-0.691450
C	2.804747	1.702194	-0.427116
C	3.089619	1.941505	-3.048315
C	4.642026	0.492490	-1.753059
C	5.085692	2.686665	0.239880
C	3.530616	4.175941	-1.010817
C	1.377369	2.030759	-0.443005
C	-0.655810	1.640992	0.695365
C	-1.449104	0.726181	-0.206213
C	-0.973890	1.393567	2.102606
C	-1.408923	-0.646505	0.006910
C	-2.189180	1.256641	-1.253719
C	-2.141883	-1.482665	-0.821669
C	-2.896528	0.404236	-2.089320
C	-2.882536	-0.964627	-1.875470
C	-2.198893	-3.379912	0.597305
C	-3.007012	-2.836576	1.588632
C	-1.461916	-4.530949	0.833750
C	-3.059040	-3.451818	2.830927
C	-1.534694	-5.142468	2.077564
C	-2.324554	-4.603020	3.083255
H	3.064733	0.971843	0.330657
H	3.906312	2.078190	-3.759718
H	2.497210	1.093707	-3.396678
H	2.463612	2.825877	-3.103806
H	4.176063	-0.356810	-2.255746
H	5.526246	0.770430	-2.330083
H	4.976295	0.145866	-0.777303
H	4.913877	3.321148	1.111084
H	5.300256	1.685307	0.607017
H	5.980869	3.056392	-0.264443
H	4.395926	4.677261	-1.448696
H	2.703951	4.295123	-1.703826
H	3.273886	4.713322	-0.096156
H	-0.909789	2.685068	0.488411
H	-0.822105	-1.059900	0.819382
H	-2.217506	2.326226	-1.414376
H	-3.473483	0.809491	-2.909389
H	-3.445057	-1.629440	-2.518302
H	-3.593785	-1.946155	1.402127
H	-0.840941	-4.945708	0.050075
H	-3.685525	-3.026818	3.604008
H	-0.961202	-6.041614	2.260132
H	-2.371084	-5.077414	4.054186

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	1.353185
O1	C13	1.422870
O2	C12	1.206940
O3	C21	1.374735
O3	C18	1.369291
N4	C15	1.150195
C5	C8	1.511472
C5	C9	1.513279
C5	C7	1.527838
C5	C6	1.493446
C6	C11	1.510299
C6	C10	1.512973
C6	C7	1.531789
C7	C12	1.464792
C7	H27	1.084078
C8	H29	1.091360
C8	H28	1.091680
C8	H30	1.084932
C9	H33	1.088110
C9	H31	1.091387
C9	H32	1.091811
C10	H34	1.091369
C10	H36	1.091962
C10	H35	1.087909
C11	H39	1.091464
C11	H38	1.085284
C11	H37	1.091706
C13	H40	1.094271
C13	C15	1.463804
C13	C14	1.509648
C14	C16	1.389713
C14	C17	1.387937
C16	H41	1.084141
C16	C18	1.386700
C17	H42	1.081954
C17	C19	1.387503
C18	C20	1.388318
C19	C20	1.385537
C19	H43	1.081491
C20	H44	1.082423
C21	C22	1.389604
C21	C23	1.387057
C22	H45	1.082560
C22	C24	1.387273
C23	C25	1.387921
C23	H46	1.082489
C24	H47	1.082018
C24	C26	1.388670
C25	C26	1.387911
C25	H48	1.081983
C26	H49	1.081629

Solvation input


CPCM Dielectric	-0.03218463Eh
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	-1132.68439658	Eh
Nuclear Repulsion	2223.97687740	Eh
Electronic Energy	-3356.66127398	Eh
One Electron Energy	-5957.27287966	Eh
Two Electron Energy	2600.61160569	Eh
Potential Energy	-2260.34114457	Eh
Kinetic Energy	1127.65674799	Eh
Virial Ratio	2.00445849
Dispersion correction	-0.023758863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.76308	-27.67010	1.09297
y	10.75384	-10.72961	0.02422
z	-10.41890	9.36397	-1.05492
μ [Debye]			3.86155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68439658	Eh
Final Single Point Energy	-1132.70815544
CPCM Dielectric	-0.03218463	Eh
Nuclear Repulsion	2223.9768774	Eh
Dispersion correction	-0.023758863	Eh

Report data

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