fenpropimorph_CONF91_gas

Title:	fenpropimorph_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437502
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_CONF91_gas
O	1.888914	4.160784	-0.914878
N	2.227688	1.448695	-0.228220
C	1.957823	0.189471	0.438195
C	2.180042	-1.017329	-0.473143
C	1.120525	1.881214	-1.054736
C	2.607585	2.507070	0.681635
C	1.478732	3.152731	-1.809141
C	2.965287	3.764857	-0.097177
C	1.663362	-2.304528	0.184238
C	3.649872	-1.146209	-0.848622
C	0.304220	3.687164	-2.602668
C	3.305756	4.924809	0.814528
C	0.171622	-2.324509	0.367707
C	-4.168965	-2.232790	0.782743
C	-2.649273	-2.275352	0.669317
C	-0.419365	-2.239937	1.619233
C	-0.675386	-2.396588	-0.736590
C	-1.801210	-2.216699	1.768322
C	-2.049070	-2.370672	-0.588293
C	-4.640075	-2.135747	2.233759
C	-4.763945	-3.507527	0.170428
C	-4.695426	-1.006437	0.025311
H	0.938933	0.169927	0.857173
H	2.640539	0.097410	1.290220
H	1.605858	-0.869896	-1.394978
H	0.208845	2.057344	-0.453781
H	0.875052	1.100856	-1.778777
H	3.479643	2.185323	1.257443
H	1.807619	2.747156	1.406393
H	2.305993	2.909667	-2.495844
H	3.838275	3.527129	-0.726980
H	1.965023	-3.155416	-0.434130
H	2.160019	-2.443973	1.150065
H	3.808642	-1.948258	-1.571296
H	4.260324	-1.369601	0.030076
H	4.018842	-0.218292	-1.283403
H	0.577493	4.592855	-3.143093
H	-0.031450	2.949432	-3.331911
H	-0.535682	3.923472	-1.948104
H	3.558064	5.812965	0.235900
H	2.466852	5.172745	1.466220
H	4.162748	4.679213	1.442272
H	0.207602	-2.188014	2.502086
H	-0.251745	-2.475590	-1.731756
H	-2.205501	-2.147167	2.768840
H	-2.665137	-2.427247	-1.477746
H	-4.276983	-1.230232	2.722639
H	-4.319947	-2.994199	2.826699
H	-5.730165	-2.107478	2.268229
H	-4.407753	-4.396710	0.692320
H	-4.503734	-3.618395	-0.882697
H	-5.853758	-3.492530	0.237229
H	-4.435848	-1.037307	-1.033371
H	-4.284636	-0.083916	0.437759
H	-5.783854	-0.950194	0.093849

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	1.408590
O1	C8	1.408535
N2	C5	1.447761
N2	C6	1.446484
N2	C3	1.450028
C3	H23	1.101845
C3	H24	1.095684
C3	C4	1.528491
C4	C10	1.522496
C4	H25	1.095994
C4	C9	1.534923
C5	C7	1.521248
C5	H27	1.092452
C5	H26	1.106042
C6	H29	1.105830
C6	H28	1.093417
C6	C8	1.522014
C7	H30	1.102271
C7	C11	1.514854
C8	H31	1.102395
C8	C12	1.514138
C9	H32	1.094253
C9	H33	1.094959
C9	C13	1.503113
C10	H36	1.089130
C10	H34	1.091214
C10	H35	1.093008
C11	H37	1.089501
C11	H38	1.090284
C11	H39	1.090748
C12	H40	1.089629
C12	H42	1.090328
C12	H41	1.090841
C13	C16	1.386627
C13	C17	1.393589
C14	C15	1.524513
C14	C21	1.534238
C14	C20	1.528663
C14	C22	1.534538
C15	C18	1.389411
C15	C19	1.396751
C16	C18	1.390059
C16	H43	1.084072
C17	C19	1.381909
C17	H44	1.084467
C18	H45	1.081352
C19	H46	1.083451
C20	H47	1.091236
C20	H49	1.091001
C20	H48	1.091329
C21	H52	1.091961
C21	H51	1.090447
C21	H50	1.090821
C22	H55	1.092033
C22	H53	1.090478
C22	H54	1.090828

Total SCF energy

	Value	Units
Total Energy	-912.07512607	Eh
Nuclear Repulsion	1862.61995348	Eh
Electronic Energy	-2774.69507956	Eh
One Electron Energy	-4934.95438637	Eh
Two Electron Energy	2160.25930681	Eh
Potential Energy	-1819.68927841	Eh
Kinetic Energy	907.61415234	Eh
Virial Ratio	2.00491506
Dispersion correction	-0.026032096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43930	4.35812	-0.08117
y	2.18218	-2.54290	-0.36071
z	-0.09072	0.18607	0.09536
μ [Debye]			0.97054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07512607	Eh
Final Single Point Energy	-912.10115817
Nuclear Repulsion	1862.61995348	Eh
Dispersion correction	-0.026032096	Eh

Report data

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