fenpropimorph_CONF25_gas

Title:	fenpropimorph_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437518
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_CONF25_gas
O	0.040278	2.812899	-0.188784
N	1.905610	0.755515	0.220773
C	3.159028	0.062675	0.380622
C	3.192739	-1.318096	-0.276918
C	1.610675	1.708338	1.263578
C	1.716335	1.335103	-1.087284
C	0.195818	2.244180	1.091466
C	0.303910	1.885931	-1.218349
C	2.213783	-2.306137	0.374514
C	4.610792	-1.877381	-0.214477
C	-0.149754	3.300986	2.119172
C	0.079840	2.581574	-2.543883
C	0.754457	-1.964340	0.254157
C	-3.443511	-0.829387	-0.117481
C	-1.995047	-1.290747	0.017218
C	-0.012874	-1.653432	1.368000
C	0.113184	-1.968737	-0.978432
C	-1.352877	-1.320227	1.253415
C	-1.226910	-1.633178	-1.094865
C	-4.265307	-1.186028	1.125595
C	-4.130777	-1.469301	-1.327566
C	-3.445242	0.695563	-0.294731
H	3.340192	-0.073292	1.452684
H	4.009585	0.661410	0.006759
H	2.924570	-1.216057	-1.334582
H	2.322646	2.555123	1.283633
H	1.680444	1.204194	2.231797
H	1.858541	0.567903	-1.852114
H	2.448619	2.139075	-1.294225
H	-0.488840	1.388004	1.198178
H	-0.385711	1.032703	-1.131043
H	2.383587	-3.291979	-0.070947
H	2.476839	-2.411027	1.432514
H	5.323765	-1.215511	-0.707973
H	4.676570	-2.852203	-0.698979
H	4.940778	-2.003250	0.819503
H	-1.168099	3.661712	1.975993
H	-0.079066	2.891349	3.127296
H	0.524312	4.155864	2.051415
H	0.241008	1.888133	-3.369891
H	-0.940765	2.957021	-2.616680
H	0.760100	3.424897	-2.670007
H	0.448754	-1.654796	2.348916
H	0.668062	-2.233502	-1.872115
H	-1.895816	-1.074154	2.156315
H	-1.671184	-1.643549	-2.081317
H	-3.923063	-0.663141	2.018804
H	-4.236475	-2.257110	1.331022
H	-5.308537	-0.902240	0.977190
H	-3.687009	-1.159733	-2.274048
H	-5.179851	-1.170584	-1.361051
H	-4.095720	-2.558712	-1.279063
H	-2.893053	0.991369	-1.188301
H	-2.979404	1.196170	0.555721
H	-4.464969	1.075919	-0.390540

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	1.410240
O1	C7	1.409494
N2	C3	1.441054
N2	C5	1.443018
N2	C6	1.443177
C3	H24	1.105307
C3	H23	1.095730
C3	C4	1.529714
C4	C10	1.525639
C4	H25	1.095892
C4	C9	1.535885
C5	H27	1.093836
C5	C7	1.522685
C5	H26	1.106503
C6	H29	1.106994
C6	H28	1.092604
C6	C8	1.521688
C7	H30	1.101445
C7	C11	1.514080
C8	C12	1.513660
C8	H31	1.100544
C9	H32	1.095059
C9	H33	1.095246
C9	C13	1.503643
C10	H34	1.090844
C10	H35	1.090572
C10	H36	1.092634
C11	H38	1.090465
C11	H37	1.089794
C11	H39	1.090767
C12	H41	1.089906
C12	H40	1.090470
C12	H42	1.090805
C13	C17	1.389434
C13	C16	1.387843
C14	C22	1.535218
C14	C15	1.526121
C14	C21	1.531708
C14	C20	1.532247
C15	C18	1.393354
C15	C19	1.394282
C16	C18	1.385555
C16	H43	1.084112
C17	H44	1.084739
C17	C19	1.386365
C18	H45	1.081926
C19	H46	1.081931
C20	H49	1.091278
C20	H48	1.090985
C20	H47	1.090121
C21	H50	1.090225
C21	H51	1.091288
C21	H52	1.091054
C22	H53	1.091275
C22	H55	1.092563
C22	H54	1.091275

Total SCF energy

	Value	Units
Total Energy	-912.07009212	Eh
Nuclear Repulsion	2019.63396312	Eh
Electronic Energy	-2931.70405524	Eh
One Electron Energy	-5249.28261319	Eh
Two Electron Energy	2317.57855795	Eh
Potential Energy	-1819.69239430	Eh
Kinetic Energy	907.62230218	Eh
Virial Ratio	2.00490049
Dispersion correction	-0.032827048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21821	2.50347	0.28526
y	3.35350	-3.67620	-0.32270
z	-1.14720	1.18602	0.03882
μ [Debye]			1.09921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07009212	Eh
Final Single Point Energy	-912.10291917
Nuclear Repulsion	2019.63396312	Eh
Dispersion correction	-0.032827048	Eh

Report data

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