fenpropimorph_CONF4_water

Title:	fenpropimorph_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437448
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_CONF4_water
O	0.031918	2.887219	0.100142
N	1.845693	0.743611	0.364764
C	3.104786	0.037594	0.458741
C	3.161275	-1.282467	-0.312332
C	1.635156	1.682654	1.443773
C	1.638228	1.390411	-0.911231
C	0.236758	2.273643	1.362282
C	0.244064	1.993112	-0.981257
C	2.212668	-2.350403	0.254721
C	4.592919	-1.807380	-0.289065
C	-0.007948	3.312307	2.434503
C	0.013817	2.749234	-2.270560
C	0.746715	-2.055932	0.102795
C	-3.426717	-0.862477	-0.323088
C	-1.984987	-1.343020	-0.201346
C	0.162832	-1.952568	-1.154291
C	-0.076866	-1.862692	1.208501
C	-1.172865	-1.597611	-1.304193
C	-1.408409	-1.509643	1.060288
C	-3.880070	-0.757601	-1.777845
C	-3.538746	0.527628	0.317414
C	-4.363202	-1.832514	0.404904
H	3.287504	-0.185144	1.515389
H	3.946108	0.675741	0.134482
H	2.892827	-1.104767	-1.359364
H	2.378323	2.501943	1.442121
H	1.737875	1.161006	2.398704
H	1.734021	0.660863	-1.718291
H	2.390571	2.179167	-1.100950
H	-0.484114	1.450158	1.484216
H	-0.483456	1.170341	-0.915907
H	2.438602	-3.296864	-0.247113
H	2.447597	-2.504203	1.312609
H	5.288108	-1.089180	-0.726869
H	4.683468	-2.738031	-0.850936
H	4.925359	-2.006495	0.732801
H	0.697400	4.141424	2.356260
H	-1.019319	3.715219	2.371027
H	0.107075	2.865753	3.422181
H	-0.997809	3.154048	-2.315978
H	0.719016	3.574256	-2.384872
H	0.137983	2.080805	-3.122651
H	0.762511	-2.125786	-2.041256
H	0.339601	-1.954361	2.205267
H	-1.567359	-1.507623	-2.307593
H	-2.000102	-1.340517	1.952407
H	-3.280716	-0.043226	-2.345266
H	-4.915413	-0.415229	-1.816778
H	-3.834741	-1.718888	-2.292901
H	-3.284217	0.509015	1.378151
H	-4.559117	0.907734	0.231515
H	-2.874708	1.243821	-0.172022
H	-4.314284	-2.832194	-0.030836
H	-5.397368	-1.489001	0.333418
H	-4.121242	-1.919204	1.465012

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	1.419104
O1	C7	1.418250
N2	C3	1.446585
N2	C5	1.445817
N2	C6	1.445529
C3	H23	1.095218
C3	H24	1.104626
C3	C4	1.529806
C4	C10	1.525018
C4	H25	1.095408
C4	C9	1.536845
C5	H27	1.092960
C5	C7	1.520337
C5	H26	1.106135
C6	H28	1.092137
C6	C8	1.520475
C6	H29	1.106413
C7	H30	1.101205
C7	C11	1.512733
C8	H31	1.100231
C8	C12	1.512295
C9	H32	1.094839
C9	C13	1.502935
C9	H33	1.094520
C10	H36	1.092874
C10	H34	1.091225
C10	H35	1.090876
C11	H39	1.090022
C11	H38	1.090522
C11	H37	1.091363
C12	H42	1.090080
C12	H40	1.090561
C12	H41	1.091345
C13	C16	1.389917
C13	C17	1.392197
C14	C15	1.524575
C14	C20	1.527366
C14	C22	1.532302
C14	C21	1.534661
C15	C18	1.393065
C15	C19	1.397113
C16	H43	1.084586
C16	C18	1.390162
C17	C19	1.385503
C17	H44	1.084154
C18	H45	1.081913
C19	H46	1.083781
C20	H48	1.091178
C20	H49	1.091517
C20	H47	1.091569
C21	H51	1.092253
C21	H50	1.091006
C21	H52	1.092441
C22	H53	1.091615
C22	H54	1.092067
C22	H55	1.090820

Solvation input


CPCM Dielectric	-0.02016694Eh
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	-912.07643825	Eh
Nuclear Repulsion	2010.57715646	Eh
Electronic Energy	-2922.65359471	Eh
One Electron Energy	-5232.02771731	Eh
Two Electron Energy	2309.37412259	Eh
Potential Energy	-1819.66686958	Eh
Kinetic Energy	907.59043133	Eh
Virial Ratio	2.00494277
Dispersion correction	-0.032113133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94710	2.52942	0.58232
y	3.81008	-4.25733	-0.44724
z	-0.94342	0.99504	0.05162
μ [Debye]			1.87092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07643825	Eh
Final Single Point Energy	-912.10855139
CPCM Dielectric	-0.02016694	Eh
Nuclear Repulsion	2010.57715646	Eh
Dispersion correction	-0.032113133	Eh

Report data

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