fenpropimorph_CONF47_octanol

Title:	fenpropimorph_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437478
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_CONF47_octanol
O	2.280227	4.437027	0.407259
N	2.457366	1.618270	0.400677
C	2.972777	0.302927	0.072275
C	1.883176	-0.708327	-0.287562
C	3.415831	2.430298	1.122881
C	1.977668	2.346125	-0.758285
C	2.782701	3.749465	1.538488
C	1.353810	3.666626	-0.334808
C	0.925909	-0.919089	0.894480
C	2.514805	-2.018814	-0.737203
C	3.768385	4.661488	2.235327
C	0.904422	4.489977	-1.521686
C	-0.389240	-1.523444	0.497841
C	-4.243816	-3.161748	-0.732019
C	-2.888488	-2.618272	-0.293261
C	-1.359547	-0.739330	-0.127618
C	-0.693160	-2.860338	0.716084
C	-2.576049	-1.272930	-0.513248
C	-1.918396	-3.397239	0.329534
C	-4.406870	-4.644908	-0.405129
C	-4.392080	-2.982784	-2.248202
C	-5.359031	-2.387540	-0.018406
H	3.515277	-0.073466	0.946163
H	3.709089	0.351498	-0.748528
H	1.304307	-0.316545	-1.130936
H	4.322620	2.634285	0.524257
H	3.736337	1.895044	2.020187
H	1.217874	1.761509	-1.280351
H	2.790489	2.539940	-1.482571
H	1.951370	3.519828	2.223583
H	0.480317	3.439326	0.296749
H	1.416763	-1.546683	1.645111
H	0.741694	0.048176	1.366668
H	3.162001	-1.873312	-1.604346
H	1.758250	-2.753398	-1.018330
H	3.121508	-2.459708	0.058170
H	3.290969	5.591714	2.546884
H	4.166091	4.180267	3.129332
H	4.609274	4.912046	1.585522
H	1.742335	4.741201	-2.174979
H	0.172683	3.936652	-2.111365
H	0.432162	5.419596	-1.200784
H	-1.161031	0.311977	-0.308127
H	0.033588	-3.500613	1.203729
H	-3.297755	-0.620155	-0.990228
H	-2.101306	-4.444648	0.530046
H	-4.342386	-4.841192	0.667074
H	-3.659179	-5.263189	-0.905805
H	-5.387433	-4.990829	-0.737460
H	-3.614582	-3.526060	-2.789381
H	-4.331395	-1.934766	-2.546182
H	-5.358855	-3.361624	-2.587613
H	-5.328602	-1.320136	-0.242929
H	-5.289284	-2.499300	1.065607
H	-6.339640	-2.757155	-0.327009

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	1.415072
O1	C7	1.415945
N2	C3	1.450387
N2	C5	1.449008
N2	C6	1.450199
C3	C4	1.529493
C3	H23	1.095289
C3	H24	1.103736
C4	C9	1.535579
C4	C10	1.522665
C4	H25	1.095382
C5	H27	1.092876
C5	C7	1.521113
C5	H26	1.105544
C6	C8	1.520610
C6	H29	1.105818
C6	H28	1.091612
C7	C11	1.512925
C7	H30	1.101453
C8	C12	1.512791
C8	H31	1.101599
C9	H32	1.094650
C9	C13	1.500728
C9	H33	1.092016
C10	H34	1.091774
C10	H35	1.091339
C10	H36	1.093204
C11	H39	1.091843
C11	H38	1.090408
C11	H37	1.091015
C12	H40	1.091789
C12	H42	1.090962
C12	H41	1.090565
C13	C16	1.395539
C13	C17	1.388266
C14	C15	1.524726
C14	C20	1.527484
C14	C21	1.533891
C14	C22	1.533736
C15	C18	1.398556
C15	C19	1.391309
C16	H43	1.085006
C16	C18	1.383227
C17	C19	1.392439
C17	H44	1.084395
C18	H45	1.083736
C19	H46	1.082001
C20	H47	1.091927
C20	H49	1.091608
C20	H48	1.091783
C21	H52	1.092416
C21	H50	1.092029
C21	H51	1.091245
C22	H53	1.091186
C22	H54	1.091989
C22	H55	1.092449

Solvation input


CPCM Dielectric	-0.01683290Eh
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	-912.09550715	Eh
Nuclear Repulsion	1839.34722805	Eh
Electronic Energy	-2751.44273519	Eh
One Electron Energy	-4888.89665734	Eh
Two Electron Energy	2137.45392215	Eh
Potential Energy	-1819.66468601	Eh
Kinetic Energy	907.56917886	Eh
Virial Ratio	2.00498731
Dispersion correction	-0.025961296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28702	2.37733	0.09031
y	-2.52098	1.94885	-0.57214
z	-4.18701	4.07244	-0.11457
μ [Debye]			1.50079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09550715	Eh
Final Single Point Energy	-912.12146844
CPCM Dielectric	-0.0168329	Eh
Nuclear Repulsion	1839.34722805	Eh
Dispersion correction	-0.025961296	Eh

Report data

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