Fenpropathrin_CONF58_water

Title:	Fenpropathrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459610
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_CONF58_water
O	0.186983	2.335832	-0.635210
O	1.287296	0.394197	-0.584315
O	-2.766283	-2.580997	0.745607
N	-2.677042	3.450811	-1.841765
C	3.241441	2.026572	1.303485
C	3.853431	2.121210	-0.056329
C	2.369615	2.434576	0.110537
C	3.041732	0.689215	1.977509
C	3.492552	3.112812	2.326161
C	4.723211	3.310262	-0.405927
C	4.317443	0.885033	-0.792189
C	1.287922	1.586549	-0.395283
C	-0.978874	1.633207	-1.040659
C	-1.583783	0.823078	0.083048
C	-1.915103	2.667014	-1.484193
C	-1.900803	-0.506896	-0.143818
C	-1.795807	1.404942	1.326938
C	-2.412147	-1.269954	0.897939
C	-2.321545	0.633474	2.351721
C	-2.622037	-0.704925	2.148111
C	-2.097485	-3.386120	-0.145329
C	-2.865308	-4.268774	-0.889942
C	-0.712764	-3.371920	-0.262328
C	-2.239527	-5.150930	-1.759726
C	-0.102649	-4.249953	-1.146365
C	-0.858569	-5.140902	-1.897294
H	2.125785	3.490667	0.082408
H	2.890837	-0.147270	1.302487
H	3.918293	0.459954	2.586730
H	2.182208	0.729598	2.649300
H	2.703808	3.107356	3.080602
H	4.439608	2.937879	2.841039
H	3.525383	4.112840	1.899084
H	4.805074	3.408539	-1.489909
H	4.340952	4.255062	-0.024908
H	5.732228	3.173689	-0.011575
H	3.803384	-0.031289	-0.521024
H	4.208103	1.019787	-1.869721
H	5.379863	0.731885	-0.592162
H	-0.775303	0.991483	-1.904446
H	-1.736661	-0.936587	-1.124164
H	-1.552499	2.445337	1.501290
H	-2.489853	1.073000	3.325611
H	-3.019224	-1.308688	2.953954
H	-3.942718	-4.268815	-0.783992
H	-0.109941	-2.686782	0.320661
H	-2.839250	-5.842138	-2.337081
H	0.975004	-4.236926	-1.242402
H	-0.373875	-5.823973	-2.581826

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	1.353165
O1	C13	1.420315
O2	C12	1.207243
O3	C18	1.366547
O3	C21	1.374511
N4	C15	1.150107
C5	C6	1.494183
C5	C8	1.510866
C5	C9	1.512891
C5	C7	1.532864
C6	C10	1.514127
C6	C7	1.525697
C6	C11	1.511599
C7	H27	1.084238
C7	C12	1.464603
C8	H29	1.091820
C8	H30	1.091657
C8	H28	1.085418
C9	H33	1.087901
C9	H32	1.092070
C9	H31	1.091480
C10	H34	1.091502
C10	H36	1.091916
C10	H35	1.088092
C11	H38	1.091416
C11	H39	1.091880
C11	H37	1.085096
C13	C14	1.511602
C13	H40	1.095162
C13	C15	1.463559
C14	C17	1.389526
C14	C16	1.385930
C16	H41	1.082892
C16	C18	1.388880
C17	C19	1.386270
C17	H42	1.082598
C18	C20	1.387891
C19	H43	1.081653
C19	C20	1.386746
C20	H44	1.082437
C21	C23	1.389728
C21	C22	1.386751
C22	C24	1.387921
C22	H45	1.082607
C23	C25	1.387337
C23	H46	1.082906
C24	C26	1.387829
C24	H47	1.082024
C25	H48	1.082002
C25	C26	1.388920
C26	H49	1.081711

Solvation input


CPCM Dielectric	-0.03298005Eh
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	-1132.68380378	Eh
Nuclear Repulsion	2252.20952752	Eh
Electronic Energy	-3384.89333130	Eh
One Electron Energy	-6013.51593044	Eh
Two Electron Energy	2628.62259914	Eh
Potential Energy	-2260.33659952	Eh
Kinetic Energy	1127.65279574	Eh
Virial Ratio	2.00446149
Dispersion correction	-0.024446845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.08258	-30.09189	1.99069
y	6.22067	-6.63218	-0.41152
z	7.54200	-6.71562	0.82638
μ [Debye]			5.57756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68380378	Eh
Final Single Point Energy	-1132.70825063
CPCM Dielectric	-0.03298005	Eh
Nuclear Repulsion	2252.20952752	Eh
Dispersion correction	-0.024446845	Eh

Report data

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