fenpropimorph_CONF8_water

Title:	fenpropimorph_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437427
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_CONF8_water
O	0.077716	2.903402	-0.187689
N	1.883262	0.779839	0.247119
C	3.140973	0.073034	0.348467
C	3.138183	-1.336421	-0.246060
C	1.757574	1.862115	1.197493
C	1.591132	1.248847	-1.088455
C	0.362160	2.462499	1.130272
C	0.201912	1.863651	-1.145272
C	2.192496	-2.299951	0.488441
C	4.559586	-1.888556	-0.206747
C	0.202722	3.640275	2.065672
C	-0.111377	2.438843	-2.508428
C	0.724999	-2.018610	0.323910
C	-3.462260	-0.904432	-0.180898
C	-2.016426	-1.361418	-0.023265
C	-0.080674	-1.679937	1.408396
C	0.118730	-2.082273	-0.925147
C	-1.416759	-1.355288	1.238706
C	-1.221582	-1.755210	-1.096953
C	-3.566376	0.560446	0.265616
C	-4.381609	-1.765665	0.691625
C	-3.944844	-1.000384	-1.627088
H	3.393380	-0.013005	1.410731
H	3.962867	0.649813	-0.112183
H	2.832605	-1.287183	-1.296664
H	2.505533	2.660119	1.032966
H	1.922344	1.474222	2.205993
H	1.623928	0.414222	-1.791912
H	2.335391	1.989897	-1.436262
H	-0.358361	1.677713	1.410622
H	-0.527058	1.072287	-0.914447
H	2.400190	-3.311162	0.123926
H	2.448151	-2.302513	1.552645
H	5.253838	-1.242761	-0.746773
H	4.612342	-2.880013	-0.658634
H	4.921445	-1.975613	0.820721
H	-0.807396	4.048529	2.019014
H	0.383726	3.327929	3.094344
H	0.907201	4.439162	1.828139
H	-1.117712	2.858353	-2.538327
H	0.596024	3.221805	-2.786815
H	-0.059925	1.655097	-3.264574
H	0.352817	-1.638549	2.401251
H	0.702621	-2.371803	-1.791985
H	-1.993956	-1.071883	2.111043
H	-1.633601	-1.802559	-2.096148
H	-4.589858	0.923976	0.149675
H	-2.915214	1.202956	-0.331477
H	-3.288964	0.688868	1.313070
H	-5.417978	-1.434639	0.595329
H	-4.118483	-1.707570	1.748565
H	-4.339759	-2.815448	0.394951
H	-3.357851	-0.372427	-2.300058
H	-4.981191	-0.664451	-1.692000
H	-3.910100	-2.023982	-2.004958

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	1.418969
O1	C7	1.418564
N2	C3	1.446265
N2	C6	1.445360
N2	C5	1.445797
C3	H24	1.104709
C3	H23	1.095225
C3	C4	1.529717
C4	C10	1.525380
C4	H25	1.095249
C4	C9	1.536947
C5	H26	1.106039
C5	H27	1.093015
C5	C7	1.520579
C6	C8	1.520245
C6	H28	1.092028
C6	H29	1.106366
C7	C11	1.512465
C7	H30	1.101651
C8	H31	1.100425
C8	C12	1.512346
C9	H32	1.094786
C9	H33	1.094484
C9	C13	1.503253
C10	H34	1.091176
C10	H35	1.090858
C10	H36	1.092800
C11	H39	1.091299
C11	H38	1.090178
C11	H37	1.090498
C12	H42	1.090258
C12	H40	1.090685
C12	H41	1.091304
C13	C17	1.389877
C13	C16	1.392809
C14	C20	1.534954
C14	C15	1.524507
C14	C22	1.527599
C14	C21	1.532391
C15	C19	1.392715
C15	C18	1.397215
C16	C18	1.385393
C16	H43	1.084153
C17	C19	1.390296
C17	H44	1.084511
C18	H45	1.083719
C19	H46	1.081847
C20	H48	1.092406
C20	H49	1.091151
C20	H47	1.092297
C21	H52	1.091701
C21	H51	1.090749
C21	H50	1.092205
C22	H55	1.091671
C22	H53	1.091686
C22	H54	1.091366

Solvation input


CPCM Dielectric	-0.02022093Eh
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	-912.07663301	Eh
Nuclear Repulsion	2006.88348458	Eh
Electronic Energy	-2918.96011760	Eh
One Electron Energy	-5224.62828579	Eh
Two Electron Energy	2305.66816819	Eh
Potential Energy	-1819.66336266	Eh
Kinetic Energy	907.58672965	Eh
Virial Ratio	2.00494708
Dispersion correction	-0.031899369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98699	2.56036	0.57337
y	3.51783	-3.96808	-0.45026
z	-1.47832	1.55683	0.07850
μ [Debye]			1.86376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07663301	Eh
Final Single Point Energy	-912.10853238
CPCM Dielectric	-0.02022093	Eh
Nuclear Repulsion	2006.88348458	Eh
Dispersion correction	-0.031899369	Eh

Report data

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