fenpropimorph_CONF79_water

Title:	fenpropimorph_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437428
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_CONF79_water
O	0.812202	3.577088	-0.764142
N	2.246205	1.151684	-0.364122
C	2.612786	-0.006552	0.439196
C	2.672412	-1.316491	-0.364573
C	0.813764	1.163018	-0.610136
C	2.617919	2.387562	0.301602
C	0.383972	2.385105	-1.402654
C	2.211083	3.591190	-0.530579
C	1.980873	-2.474168	0.371997
C	4.112985	-1.684784	-0.700535
C	-1.122389	2.442072	-1.539928
C	2.564994	4.894798	0.150878
C	0.493615	-2.285212	0.467281
C	-3.787802	-1.450441	0.566627
C	-2.296848	-1.765244	0.567118
C	-0.140118	-1.971814	1.661861
C	-0.299220	-2.359232	-0.678777
C	-1.508637	-1.719426	1.712404
C	-1.657659	-2.102249	-0.630455
C	-4.315005	-1.141755	1.966516
C	-4.570529	-2.646538	0.012152
C	-4.033846	-0.225502	-0.324027
H	1.926600	-0.106700	1.295731
H	3.597273	0.184050	0.874957
H	2.139811	-1.168876	-1.309292
H	0.247104	1.130422	0.338066
H	0.528928	0.273931	-1.175387
H	3.700855	2.406605	0.443658
H	2.159821	2.472172	1.303029
H	0.837926	2.329050	-2.403193
H	2.739040	3.536243	-1.494552
H	2.197256	-3.404653	-0.160735
H	2.411498	-2.581240	1.371903
H	4.624925	-0.867349	-1.210761
H	4.160198	-2.560272	-1.350247
H	4.679815	-1.912786	0.205270
H	-1.604025	2.513529	-0.562905
H	-1.436687	3.296550	-2.139913
H	-1.490400	1.539996	-2.029323
H	2.283388	5.751283	-0.462531
H	2.069722	4.988360	1.118811
H	3.640827	4.949167	0.317240
H	0.440272	-1.915507	2.575704
H	0.158056	-2.609217	-1.629857
H	-1.947185	-1.476859	2.671147
H	-2.228320	-2.160708	-1.549768
H	-3.824660	-0.273188	2.409873
H	-4.188632	-1.984525	2.648652
H	-5.382527	-0.920857	1.916354
H	-4.415934	-3.538485	0.622143
H	-4.282071	-2.888556	-1.011537
H	-5.640797	-2.429546	0.006801
H	-3.715374	-0.398630	-1.353165
H	-3.494954	0.648199	0.048474
H	-5.096976	0.023560	-0.346933

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	1.418315
O1	C7	1.418415
N2	C6	1.452155
N2	C5	1.453457
N2	C3	1.456438
C3	H24	1.093358
C3	H23	1.102059
C3	C4	1.538031
C4	C10	1.524389
C4	H25	1.094508
C4	C9	1.536547
C5	H27	1.091383
C5	C7	1.518652
C5	H26	1.105103
C6	H28	1.092379
C6	H29	1.104477
C6	C8	1.518803
C7	C11	1.513675
C7	H30	1.100134
C8	H31	1.100455
C8	C12	1.512954
C9	H33	1.093944
C9	C13	1.502238
C9	H32	1.093813
C10	H36	1.092595
C10	H34	1.091152
C10	H35	1.091253
C11	H38	1.090366
C11	H39	1.090266
C11	H37	1.091629
C12	H41	1.091303
C12	H42	1.089977
C12	H40	1.090477
C13	C16	1.388113
C13	C17	1.395534
C14	C20	1.527390
C14	C22	1.534366
C14	C21	1.533216
C14	C15	1.523826
C15	C18	1.391063
C15	C19	1.398684
C16	H43	1.084035
C16	C18	1.392515
C17	C19	1.383377
C17	H44	1.084503
C18	H45	1.081828
C19	H46	1.083609
C20	H47	1.091518
C20	H49	1.091291
C20	H48	1.091577
C21	H50	1.091585
C21	H52	1.092057
C21	H51	1.090743
C22	H55	1.092155
C22	H54	1.092023
C22	H53	1.091111

Solvation input


CPCM Dielectric	-0.02078848Eh
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	-912.08113152	Eh
Nuclear Repulsion	1932.56809444	Eh
Electronic Energy	-2844.64922596	Eh
One Electron Energy	-5075.58586371	Eh
Two Electron Energy	2230.93663776	Eh
Potential Energy	-1819.67132014	Eh
Kinetic Energy	907.59018863	Eh
Virial Ratio	2.00494821
Dispersion correction	-0.028884625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01992	4.26585	0.24593
y	2.65375	-3.19875	-0.54499
z	-0.02393	0.12342	0.09950
μ [Debye]			1.54067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08113152	Eh
Final Single Point Energy	-912.11001614
CPCM Dielectric	-0.02078848	Eh
Nuclear Repulsion	1932.56809444	Eh
Dispersion correction	-0.028884625	Eh

Report data

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