fenpropimorph_CONF43_octanol

Title:	fenpropimorph_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437479
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF43_octanol
O	2.658922	4.438956	-0.083095
N	2.498726	1.661917	0.409501
C	2.895297	0.270461	0.310730
C	1.755240	-0.691018	-0.029760
C	3.541019	2.477435	1.002037
C	2.096383	2.225004	-0.864371
C	3.063825	3.911665	1.166367
C	1.643303	3.666740	-0.695064
C	0.609985	-0.559492	0.982105
C	2.296497	-2.113318	-0.091047
C	4.140296	4.814379	1.728023
C	1.303172	4.310601	-2.021530
C	-0.643922	-1.282008	0.580314
C	-4.319553	-3.336590	-0.580959
C	-3.035671	-2.606616	-0.199613
C	-1.034290	-2.479889	1.174019
C	-1.468611	-0.765510	-0.413870
C	-2.203066	-3.123869	0.795108
C	-2.637045	-1.411695	-0.795699
C	-5.069191	-2.637015	-1.714050
C	-5.247163	-3.402528	0.638547
C	-3.981372	-4.760419	-1.039294
H	3.313039	-0.024200	1.279402
H	3.705708	0.135784	-0.427466
H	1.364654	-0.445156	-1.023403
H	4.466886	2.470352	0.398069
H	3.796309	2.072973	1.984819
H	1.262426	1.654162	-1.276937
H	2.916146	2.182905	-1.605465
H	2.203596	3.904620	1.854200
H	0.748930	3.666355	-0.052236
H	0.955278	-0.924215	1.955026
H	0.380994	0.499959	1.113791
H	3.106168	-2.197474	-0.818641
H	1.525395	-2.827019	-0.383838
H	2.689967	-2.430047	0.878237
H	3.768759	5.831035	1.864494
H	4.470028	4.451370	2.701853
H	5.011205	4.855448	1.071083
H	0.515119	3.749310	-2.524573
H	0.944489	5.331679	-1.885143
H	2.170646	4.339643	-2.683708
H	-0.418773	-2.914871	1.953657
H	-1.203131	0.169159	-0.896617
H	-2.465789	-4.049061	1.294878
H	-3.240053	-0.956671	-1.570025
H	-4.470799	-2.568819	-2.624755
H	-5.383954	-1.627619	-1.441579
H	-5.971511	-3.199327	-1.961473
H	-6.176389	-3.918481	0.385228
H	-5.509910	-2.403466	0.992455
H	-4.793235	-3.940773	1.472289
H	-3.317477	-4.751370	-1.906160
H	-4.889967	-5.296396	-1.323022
H	-3.494140	-5.341151	-0.254667

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	C8	1.415028
O1	C7	1.415322
N2	C3	1.450232
N2	C5	1.450015
N2	C6	1.449723
C3	C4	1.529740
C3	H23	1.095289
C3	H24	1.104462
C4	C10	1.523041
C4	H25	1.095597
C4	C9	1.533877
C5	C7	1.520439
C5	H26	1.105467
C5	H27	1.092988
C6	H29	1.105895
C6	C8	1.520707
C6	H28	1.091584
C7	C11	1.512990
C7	H30	1.101434
C8	C12	1.513195
C8	H31	1.101422
C9	H33	1.091886
C9	C13	1.501915
C9	H32	1.094909
C10	H34	1.091807
C10	H35	1.090731
C10	H36	1.092999
C11	H39	1.091668
C11	H38	1.090341
C11	H37	1.090987
C12	H41	1.090805
C12	H42	1.091712
C12	H40	1.090471
C13	C17	1.391145
C13	C16	1.392764
C14	C15	1.525333
C14	C22	1.533534
C14	C20	1.528155
C14	C21	1.533624
C15	C19	1.393577
C15	C18	1.396514
C16	H43	1.084392
C16	C18	1.387199
C17	C19	1.388736
C17	H44	1.084956
C18	H45	1.083870
C19	H46	1.081779
C20	H49	1.091602
C20	H48	1.091878
C20	H47	1.091837
C21	H50	1.092629
C21	H52	1.091276
C21	H51	1.091976
C22	H55	1.091001
C22	H53	1.091923
C22	H54	1.092391

Solvation input


CPCM Dielectric	-0.01706073Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09593459	Eh
Nuclear Repulsion	1832.30159224	Eh
Electronic Energy	-2744.39752683	Eh
One Electron Energy	-4874.78873805	Eh
Two Electron Energy	2130.39121123	Eh
Potential Energy	-1819.66272765	Eh
Kinetic Energy	907.56679307	Eh
Virial Ratio	2.00499042
Dispersion correction	-0.025881417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83090	1.84666	0.01576
y	-4.12309	3.49215	-0.63094
z	-3.25566	3.29105	0.03539
μ [Debye]			1.60674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09593459	Eh
Final Single Point Energy	-912.121816
CPCM Dielectric	-0.01706073	Eh
Nuclear Repulsion	1832.30159224	Eh
Dispersion correction	-0.025881417	Eh

Report data

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