fenpropimorph_CONF54_water

Title:	fenpropimorph_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437439
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_CONF54_water
O	1.096641	3.514443	-0.464502
N	1.794885	1.265978	1.097247
C	2.241148	-0.088903	1.380966
C	2.663422	-0.971709	0.182762
C	2.805730	2.078147	0.447783
C	0.562728	1.302496	0.332709
C	2.310140	3.504107	0.270644
C	0.083695	2.731529	0.146473
C	1.974784	-2.347291	0.220307
C	4.176521	-1.147499	0.128319
C	3.313030	4.361618	-0.469239
C	-1.148971	2.794768	-0.728448
C	0.483883	-2.254825	0.064831
C	-3.809548	-1.622691	-0.399181
C	-2.317767	-1.877704	-0.214993
C	-0.379351	-2.424405	1.139119
C	-0.082222	-1.918974	-1.165446
C	-1.752573	-2.240338	1.003557
C	-1.447021	-1.733357	-1.300491
C	-4.601092	-1.856174	0.886116
C	-4.363031	-2.557665	-1.481136
C	-4.016408	-0.165825	-0.832000
H	1.434087	-0.574296	1.935422
H	3.079524	-0.020761	2.081303
H	2.353316	-0.483498	-0.747719
H	3.096717	1.685194	-0.540999
H	3.707170	2.089946	1.065653
H	-0.207559	0.739689	0.866361
H	0.666744	0.840172	-0.662808
H	2.131682	3.935124	1.267203
H	-0.151275	3.153615	1.135039
H	2.390942	-2.966116	-0.579846
H	2.220689	-2.848190	1.161643
H	4.689570	-0.185606	0.078990
H	4.480955	-1.729032	-0.743959
H	4.542956	-1.667523	1.016762
H	2.954583	5.385655	-0.579731
H	4.252782	4.399574	0.081738
H	3.522501	3.962722	-1.463321
H	-1.958912	2.218458	-0.280178
H	-1.500594	3.820226	-0.847712
H	-0.953857	2.381122	-1.719626
H	0.022779	-2.695660	2.108714
H	0.558019	-1.786316	-2.030615
H	-2.374174	-2.379156	1.877977
H	-1.838131	-1.462623	-2.274220
H	-5.659388	-1.660045	0.705951
H	-4.281410	-1.194189	1.692844
H	-4.516392	-2.885182	1.240399
H	-5.431783	-2.383567	-1.623232
H	-4.231158	-3.605416	-1.204598
H	-3.877268	-2.403613	-2.445535
H	-3.639677	0.527720	-0.077151
H	-5.079144	0.042734	-0.973711
H	-3.509904	0.058321	-1.772143

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	1.418557
O1	C7	1.418847
N2	C6	1.450539
N2	C5	1.450252
N2	C3	1.454424
C3	H24	1.094527
C3	C4	1.547047
C3	H23	1.092875
C4	C10	1.524249
C4	C9	1.538785
C4	H25	1.095587
C5	C7	1.519983
C5	H27	1.092930
C5	H26	1.103075
C6	C8	1.518648
C6	H29	1.102550
C6	H28	1.093105
C7	H30	1.100342
C7	C11	1.512792
C8	C12	1.512928
C8	H31	1.100286
C9	H33	1.094295
C9	H32	1.093790
C9	C13	1.501835
C10	H36	1.092717
C10	H34	1.091279
C10	H35	1.091664
C11	H38	1.090023
C11	H39	1.091419
C11	H37	1.090571
C12	H40	1.090451
C12	H41	1.090608
C12	H42	1.091607
C13	C16	1.388533
C13	C17	1.395296
C14	C22	1.533813
C14	C15	1.524588
C14	C21	1.533345
C14	C20	1.527431
C15	C18	1.391335
C15	C19	1.399050
C16	C18	1.392119
C16	H43	1.084160
C17	C19	1.383968
C17	H44	1.084446
C18	H45	1.081790
C19	H46	1.083703
C20	H47	1.091291
C20	H49	1.091581
C20	H48	1.091435
C21	H52	1.090763
C21	H50	1.092123
C21	H51	1.091625
C22	H54	1.092239
C22	H55	1.091172
C22	H53	1.092121

Solvation input


CPCM Dielectric	-0.02074960Eh
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	-912.07941013	Eh
Nuclear Repulsion	1944.49986388	Eh
Electronic Energy	-2856.57927401	Eh
One Electron Energy	-5099.32933116	Eh
Two Electron Energy	2242.75005715	Eh
Potential Energy	-1819.66744006	Eh
Kinetic Energy	907.58802992	Eh
Virial Ratio	2.00494870
Dispersion correction	-0.029857329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87571	3.04502	0.16930
y	2.32763	-2.87257	-0.54494
z	-2.21647	2.41491	0.19844
μ [Debye]			1.53564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07941013	Eh
Final Single Point Energy	-912.10926746
CPCM Dielectric	-0.0207496	Eh
Nuclear Repulsion	1944.49986388	Eh
Dispersion correction	-0.029857329	Eh

Report data

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