fenpropimorph_CONF82_water

Title:	fenpropimorph_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437426
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_CONF82_water
O	0.777857	3.578114	-0.518347
N	2.254836	1.156772	-0.278021
C	2.622383	-0.054426	0.442747
C	2.689557	-1.306222	-0.448253
C	0.831325	1.162316	-0.572267
C	2.575382	2.337396	0.504617
C	0.406039	2.438386	-1.276140
C	2.166223	3.602892	-0.228912
C	1.982259	-2.508009	0.197015
C	4.132837	-1.656499	-0.790693
C	-1.093171	2.477027	-1.482192
C	2.457664	4.843945	0.585449
C	0.497840	-2.305790	0.305087
C	-3.771889	-1.420857	0.469836
C	-2.283666	-1.748340	0.443564
C	-0.294233	-2.277727	-0.843600
C	-0.131824	-2.071725	1.519520
C	-1.647866	-2.000883	-0.776423
C	-1.495718	-1.799993	1.588739
C	-4.006559	-0.115014	-0.299518
C	-4.300556	-1.247145	1.892513
C	-4.561739	-2.552288	-0.198701
H	1.934408	-0.214765	1.288654
H	3.604988	0.110837	0.892900
H	2.170989	-1.092871	-1.387999
H	0.231694	1.040630	0.348354
H	0.584687	0.319190	-1.219456
H	3.652473	2.367089	0.684465
H	2.084325	2.321539	1.493871
H	0.905859	2.477906	-2.255607
H	2.731239	3.652553	-1.171814
H	2.187648	-3.397333	-0.405826
H	2.409665	-2.696484	1.186218
H	4.649774	-0.811235	-1.247783
H	4.184356	-2.492003	-1.490932
H	4.691660	-1.938428	0.104650
H	-1.398947	3.379654	-2.012358
H	-1.412581	1.620526	-2.076547
H	-1.625971	2.440544	-0.530310
H	1.931158	4.828267	1.541337
H	3.525751	4.912968	0.791412
H	2.167244	5.747644	0.048538
H	0.160321	-2.461066	-1.811004
H	0.448697	-2.092231	2.434825
H	-2.217058	-1.977042	-1.698219
H	-1.931044	-1.621942	2.562898
H	-3.458196	0.714405	0.151934
H	-5.067126	0.146102	-0.295370
H	-3.691655	-0.193347	-1.341380
H	-3.813240	-0.423225	2.417089
H	-4.170629	-2.150880	2.490701
H	-5.368713	-1.025977	1.863002
H	-4.276733	-2.693637	-1.241920
H	-5.630895	-2.330397	-0.180684
H	-4.410130	-3.500789	0.319890

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	1.418431
O1	C7	1.418266
N2	C5	1.453614
N2	C6	1.452290
N2	C3	1.456571
C3	H24	1.093372
C3	H23	1.102078
C3	C4	1.537981
C4	C10	1.524144
C4	H25	1.094328
C4	C9	1.536533
C5	H27	1.091121
C5	C7	1.518111
C5	H26	1.105399
C6	H28	1.092407
C6	H29	1.104541
C6	C8	1.518867
C7	C11	1.513797
C7	H30	1.100335
C8	H31	1.100352
C8	C12	1.512724
C9	H33	1.093948
C9	C13	1.502023
C9	H32	1.093846
C10	H36	1.092431
C10	H34	1.091158
C10	H35	1.091355
C11	H37	1.090555
C11	H38	1.090355
C11	H39	1.091461
C12	H42	1.090545
C12	H40	1.091410
C12	H41	1.089952
C13	C17	1.387844
C13	C16	1.395582
C14	C20	1.533689
C14	C21	1.527637
C14	C15	1.524055
C14	C22	1.533278
C15	C19	1.391027
C15	C18	1.398709
C16	C18	1.383285
C16	H43	1.084483
C17	H44	1.084070
C17	C19	1.392421
C18	H45	1.083631
C19	H46	1.081756
C20	H48	1.092246
C20	H47	1.091992
C20	H49	1.091227
C21	H50	1.091559
C21	H52	1.091213
C21	H51	1.091534
C22	H54	1.092087
C22	H53	1.090648
C22	H55	1.091593

Solvation input


CPCM Dielectric	-0.02088899Eh
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	-912.08120993	Eh
Nuclear Repulsion	1937.16753574	Eh
Electronic Energy	-2849.24874567	Eh
One Electron Energy	-5084.79011420	Eh
Two Electron Energy	2235.54136853	Eh
Potential Energy	-1819.67517690	Eh
Kinetic Energy	907.59396697	Eh
Virial Ratio	2.00494411
Dispersion correction	-0.029089681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03703	4.29121	0.25418
y	2.64455	-3.19125	-0.54670
z	0.18085	-0.12076	0.06010
μ [Debye]			1.54006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08120993	Eh
Final Single Point Energy	-912.11029961
CPCM Dielectric	-0.02088899	Eh
Nuclear Repulsion	1937.16753574	Eh
Dispersion correction	-0.029089681	Eh

Report data

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