fenpropimorph_CONF20_water

Title:	fenpropimorph_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437453
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_CONF20_water
O	0.269635	3.085734	0.083018
N	1.981661	0.858764	0.438312
C	3.207972	0.093886	0.354762
C	3.066245	-1.314730	-0.221685
C	2.155718	2.074024	1.209202
C	1.435972	1.196001	-0.860295
C	0.832357	2.808596	1.355666
C	0.108318	1.916034	-0.704299
C	2.085681	-2.197528	0.566590
C	4.445365	-1.967715	-0.241887
C	0.994546	4.117820	2.096600
C	-0.478375	2.319722	-2.038484
C	0.621547	-1.947547	0.325483
C	-3.592943	-1.123374	-0.464000
C	-2.137117	-1.449980	-0.153478
C	0.079702	-2.036295	-0.957105
C	-0.251798	-1.645930	1.361935
C	-1.262725	-1.788868	-1.190283
C	-1.600798	-1.398581	1.129656
C	-3.637328	0.091574	-1.400034
C	-4.394001	-0.788054	0.793756
C	-4.258765	-2.319804	-1.153881
H	3.608951	0.001507	1.369946
H	3.975018	0.633668	-0.229125
H	2.725350	-1.251756	-1.260220
H	2.900733	2.750836	0.751242
H	2.525810	1.819758	2.205635
H	1.265302	0.291224	-1.443553
H	2.131473	1.828460	-1.443043
H	0.144573	2.159239	1.918563
H	-0.590209	1.230874	-0.198150
H	2.296950	-3.240646	0.308205
H	2.302668	-2.104279	1.635137
H	5.167885	-1.358847	-0.787920
H	4.410325	-2.946912	-0.721122
H	4.831562	-2.109700	0.770437
H	1.393232	3.935748	3.094727
H	1.682153	4.788818	1.578376
H	0.038444	4.629137	2.213430
H	-1.433980	2.830232	-1.914199
H	0.194496	2.980231	-2.588286
H	-0.654725	1.434227	-2.649780
H	0.719472	-2.289656	-1.795285
H	0.128755	-1.575605	2.374647
H	-1.630164	-1.857818	-2.207555
H	-2.226780	-1.151782	1.976820
H	-3.129407	-0.102714	-2.346238
H	-3.164431	0.961756	-0.938926
H	-4.670648	0.359550	-1.631872
H	-4.414566	-1.618990	1.501659
H	-5.427555	-0.564581	0.524128
H	-3.997224	0.087089	1.311940
H	-3.757211	-2.587859	-2.085351
H	-5.298038	-2.089766	-1.397879
H	-4.255647	-3.200483	-0.508362

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	C7	1.418836
O1	C8	1.419186
N2	C6	1.448408
N2	C5	1.449629
N2	C3	1.447708
C3	H23	1.095407
C3	C4	1.528587
C3	H24	1.104829
C4	H25	1.094865
C4	C10	1.526031
C4	C9	1.536950
C5	H26	1.105825
C5	H27	1.092931
C5	C7	1.520635
C6	H28	1.089926
C6	H29	1.106039
C6	C8	1.518370
C7	H30	1.100711
C7	C11	1.513062
C8	H31	1.101622
C8	C12	1.512357
C9	H32	1.095213
C9	H33	1.094336
C9	C13	1.504763
C10	H35	1.090743
C10	H34	1.091287
C10	H36	1.092752
C11	H38	1.091603
C11	H37	1.090118
C11	H39	1.090516
C12	H40	1.090527
C12	H42	1.090359
C12	H41	1.091471
C13	C17	1.388502
C13	C16	1.395172
C14	C21	1.528425
C14	C20	1.534349
C14	C15	1.523983
C14	C22	1.533199
C15	C19	1.391658
C15	C18	1.397988
C16	C18	1.384811
C16	H43	1.084455
C17	C19	1.391020
C17	H44	1.084136
C18	H45	1.083793
C19	H46	1.081873
C20	H48	1.092460
C20	H49	1.092387
C20	H47	1.091345
C21	H51	1.091271
C21	H52	1.091706
C21	H50	1.091789
C22	H55	1.091925
C22	H54	1.092035
C22	H53	1.091351

Solvation input


CPCM Dielectric	-0.02068562Eh
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	-912.07915562	Eh
Nuclear Repulsion	1986.01867947	Eh
Electronic Energy	-2898.09783509	Eh
One Electron Energy	-5182.84396749	Eh
Two Electron Energy	2284.74613240	Eh
Potential Energy	-1819.65797102	Eh
Kinetic Energy	907.57881540	Eh
Virial Ratio	2.00495862
Dispersion correction	-0.031002811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93892	2.50187	0.56296
y	2.58664	-3.09661	-0.50997
z	-2.70524	2.66208	-0.04316
μ [Debye]			1.93386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07915562	Eh
Final Single Point Energy	-912.11015844
CPCM Dielectric	-0.02068562	Eh
Nuclear Repulsion	1986.01867947	Eh
Dispersion correction	-0.031002811	Eh

Report data

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