fenpropimorph_CONF40_gas

Title:	fenpropimorph_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437511
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_CONF40_gas
O	2.701586	4.453054	-0.276092
N	2.479891	1.712361	0.341650
C	2.847141	0.313330	0.365504
C	1.694945	-0.641806	0.052402
C	3.460910	2.554128	0.991975
C	2.195089	2.206577	-0.988267
C	2.979751	3.997363	1.028073
C	1.741813	3.658502	-0.932220
C	0.514354	-0.395348	1.000393
C	2.192727	-2.079809	0.119801
C	4.006758	4.926400	1.639501
C	1.524162	4.236272	-2.314904
C	-0.715582	-1.171931	0.630889
C	-4.258270	-3.459508	-0.488940
C	-3.022788	-2.644582	-0.121737
C	-1.054966	-2.360456	1.269917
C	-1.550744	-0.737411	-0.390032
C	-2.179965	-3.078208	0.901658
C	-2.679260	-1.456377	-0.758832
C	-5.172249	-3.574808	0.737697
C	-3.827846	-4.860358	-0.942729
C	-5.061198	-2.818890	-1.621055
H	3.212908	0.083242	1.372325
H	3.687103	0.102296	-0.320826
H	1.348907	-0.465049	-0.972400
H	4.445339	2.514397	0.489694
H	3.608154	2.200345	2.016145
H	1.396328	1.612488	-1.438444
H	3.074537	2.123247	-1.654508
H	2.057696	4.025466	1.631531
H	0.793753	3.688043	-0.370097
H	0.823545	-0.649547	2.020086
H	0.292442	0.673868	1.009334
H	3.028109	-2.241978	-0.563247
H	1.408116	-2.786958	-0.147649
H	2.536416	-2.330655	1.126561
H	4.941221	4.906177	1.077322
H	3.642372	5.953100	1.653627
H	4.222010	4.633801	2.667524
H	2.440936	4.200421	-2.904728
H	0.755349	3.675576	-2.847356
H	1.200357	5.274911	-2.255995
H	-0.429732	-2.729498	2.074866
H	-1.322712	0.188990	-0.906252
H	-2.401790	-3.996023	1.433178
H	-3.295460	-1.065941	-1.557050
H	-6.069150	-4.149431	0.496701
H	-5.487567	-2.590117	1.085489
H	-4.678463	-4.075250	1.571187
H	-3.284912	-5.395336	-0.162879
H	-3.178474	-4.806282	-1.817631
H	-4.698965	-5.463417	-1.207588
H	-5.424432	-1.824893	-1.354161
H	-5.934508	-3.431917	-1.849261
H	-4.477890	-2.732640	-2.539386

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	1.408184
O1	C7	1.409211
N2	C6	1.447080
N2	C3	1.446627
N2	C5	1.447029
C3	C4	1.529011
C3	H23	1.095634
C3	H24	1.105043
C4	C10	1.523214
C4	H25	1.095995
C4	C9	1.534022
C5	C7	1.521757
C5	H26	1.105878
C5	H27	1.093511
C6	C8	1.522067
C6	H28	1.092529
C6	H29	1.106458
C7	C11	1.513835
C7	H30	1.102332
C8	C12	1.514267
C8	H31	1.102575
C9	H32	1.095441
C9	C13	1.500785
C9	H33	1.092038
C10	H36	1.092983
C10	H34	1.091200
C10	H35	1.089589
C11	H37	1.090722
C11	H39	1.090311
C11	H38	1.089536
C12	H40	1.090712
C12	H42	1.089537
C12	H41	1.090394
C13	C16	1.391449
C13	C17	1.388734
C14	C20	1.534044
C14	C21	1.534135
C14	C22	1.528649
C14	C15	1.524913
C15	C19	1.391306
C15	C18	1.394890
C16	H43	1.083998
C16	C18	1.384343
C17	H44	1.084758
C17	C19	1.387975
C18	H45	1.083561
C19	H46	1.081339
C20	H49	1.090400
C20	H47	1.092109
C20	H48	1.090872
C21	H51	1.090899
C21	H52	1.092098
C21	H50	1.090479
C22	H55	1.091338
C22	H54	1.091123
C22	H53	1.091422

Total SCF energy

	Value	Units
Total Energy	-912.07590646	Eh
Nuclear Repulsion	1833.04551859	Eh
Electronic Energy	-2745.12142505	Eh
One Electron Energy	-4875.74027766	Eh
Two Electron Energy	2130.61885261	Eh
Potential Energy	-1819.68915015	Eh
Kinetic Energy	907.61324368	Eh
Virial Ratio	2.00491692
Dispersion correction	-0.025925726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57727	1.58050	0.00324
y	-4.66373	4.30122	-0.36251
z	-2.88541	2.93596	0.05055
μ [Debye]			0.93038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07590646	Eh
Final Single Point Energy	-912.10183219
Nuclear Repulsion	1833.04551859	Eh
Dispersion correction	-0.025925726	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License