fenpropimorph_CONF10_gas

Title:	fenpropimorph_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437525
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_CONF10_gas
O	0.110830	2.881138	-0.008893
N	1.983563	0.805920	0.323440
C	3.239550	0.099641	0.305244
C	3.158288	-1.326308	-0.242150
C	1.981270	1.955495	1.198343
C	1.490760	1.167097	-0.986227
C	0.582422	2.554378	1.277092
C	0.096447	1.762472	-0.869422
C	2.157016	-2.200287	0.527736
C	4.548048	-1.955571	-0.194339
C	0.548467	3.810480	2.121898
C	-0.454608	2.198479	-2.209410
C	0.700543	-1.895170	0.304265
C	-3.506371	-0.933952	-0.339147
C	-2.041950	-1.304684	-0.137165
C	-0.122404	-1.461915	1.338594
C	0.116836	-2.058142	-0.944135
C	-1.458677	-1.180448	1.125273
C	-1.223131	-1.761498	-1.163732
C	-3.732660	0.515992	0.110903
C	-4.386477	-1.871476	0.496861
C	-3.934682	-1.046657	-1.802314
H	3.601625	0.037421	1.337939
H	4.016608	0.652339	-0.255249
H	2.853536	-1.292872	-1.294048
H	2.693337	2.736564	0.870505
H	2.288521	1.641586	2.200213
H	1.429534	0.277944	-1.615184
H	2.161830	1.885616	-1.494767
H	-0.075558	1.792305	1.725614
H	-0.554619	0.982923	-0.449135
H	2.337089	-3.243901	0.248695
H	2.385148	-2.135559	1.596528
H	5.280325	-1.350611	-0.730993
H	4.549470	-2.949103	-0.643876
H	4.899303	-2.060870	0.834852
H	-0.458617	4.224714	2.160198
H	0.860083	3.592775	3.143914
H	1.213945	4.575233	1.719347
H	-1.451649	2.625273	-2.099263
H	0.183425	2.947048	-2.681682
H	-0.530370	1.341169	-2.879295
H	0.297259	-1.325249	2.328043
H	0.715086	-2.418914	-1.774247
H	-2.053513	-0.838958	1.963989
H	-1.618081	-1.893806	-2.161799
H	-3.114917	1.208870	-0.463073
H	-3.494657	0.662375	1.164711
H	-4.776917	0.802954	-0.029629
H	-4.248040	-2.910791	0.195644
H	-5.442572	-1.622684	0.372364
H	-4.156562	-1.804352	1.560809
H	-3.350156	-0.390353	-2.449924
H	-4.981361	-0.756311	-1.905468
H	-3.844039	-2.066396	-2.180135

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	1.411429
O1	C7	1.408165
N2	C3	1.441064
N2	C6	1.445175
N2	C5	1.444639
C3	H24	1.106095
C3	H23	1.096097
C3	C4	1.529567
C4	C10	1.526332
C4	H25	1.095665
C4	C9	1.535939
C5	H26	1.106610
C5	H27	1.093931
C5	C7	1.523692
C6	H28	1.090838
C6	H29	1.106895
C6	C8	1.520600
C7	C11	1.514147
C7	H30	1.102209
C8	H31	1.099193
C8	C12	1.513054
C9	H32	1.095181
C9	H33	1.094783
C9	C13	1.504775
C10	H34	1.090965
C10	H35	1.090501
C10	H36	1.092567
C11	H39	1.090759
C11	H38	1.090420
C11	H37	1.089621
C12	H42	1.090627
C12	H40	1.090127
C12	H41	1.091092
C13	C17	1.387723
C13	C16	1.390967
C14	C15	1.524063
C14	C22	1.528728
C14	C21	1.533769
C14	C20	1.534956
C15	C19	1.390318
C15	C18	1.396206
C16	C18	1.382156
C16	H43	1.083422
C17	H44	1.084963
C17	C19	1.389868
C18	H45	1.083462
C19	H46	1.081494
C20	H48	1.090222
C20	H49	1.092048
C20	H47	1.091391
C21	H50	1.090904
C21	H52	1.090574
C21	H51	1.092123
C22	H54	1.091090
C22	H55	1.091253
C22	H53	1.091698

Total SCF energy

	Value	Units
Total Energy	-912.07181680	Eh
Nuclear Repulsion	2012.90710232	Eh
Electronic Energy	-2924.97891912	Eh
One Electron Energy	-5235.78882366	Eh
Two Electron Energy	2310.80990455	Eh
Potential Energy	-1819.69697091	Eh
Kinetic Energy	907.62515411	Eh
Virial Ratio	2.00489923
Dispersion correction	-0.032433630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24914	2.54302	0.29388
y	2.68078	-3.03214	-0.35136
z	-1.75290	1.83227	0.07937
μ [Debye]			1.18164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.0718168	Eh
Final Single Point Energy	-912.10425043
Nuclear Repulsion	2012.90710232	Eh
Dispersion correction	-0.032433630	Eh

Report data

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