fenpropimorph_CONF85_octanol

Title:	fenpropimorph_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437465
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_CONF85_octanol
O	3.469378	4.543430	-0.105172
N	2.566894	1.873692	-0.288952
C	2.384831	0.491335	0.105331
C	0.961981	-0.032231	-0.103581
C	1.960114	2.809659	0.636388
C	3.961142	2.213848	-0.489351
C	2.106634	4.234563	0.125456
C	4.086692	3.639134	-1.003301
C	0.892435	-1.489989	0.378234
C	0.531186	0.108425	-1.556314
C	1.555133	5.248281	1.103834
C	5.529022	4.060151	-1.177939
C	-0.499579	-2.053773	0.346933
C	-4.626655	-3.470566	0.204390
C	-3.176120	-2.999697	0.236652
C	-0.930708	-2.886542	-0.677481
C	-1.428366	-1.714643	1.330508
C	-2.241702	-3.348807	-0.733517
C	-2.732327	-2.176704	1.276337
C	-5.552237	-2.248093	0.173669
C	-4.924989	-4.300454	1.458834
C	-4.930295	-4.328987	-1.022341
H	2.683278	0.330651	1.156478
H	3.061854	-0.120115	-0.500617
H	0.271244	0.547218	0.519844
H	2.406030	2.733474	1.645573
H	0.895497	2.590549	0.741626
H	4.392223	1.533785	-1.228581
H	4.555778	2.106212	0.436155
H	1.551634	4.310140	-0.822859
H	3.576219	3.690586	-1.977845
H	1.554337	-2.103680	-0.240862
H	1.282988	-1.542163	1.399155
H	0.567696	1.148371	-1.879049
H	-0.488515	-0.245621	-1.713578
H	1.185782	-0.465853	-2.217807
H	1.642653	6.262768	0.712769
H	0.497566	5.057327	1.288803
H	2.076965	5.205324	2.061635
H	5.597517	5.080414	-1.557787
H	6.079605	4.007665	-0.236958
H	6.027238	3.408254	-1.896294
H	-0.235821	-3.177165	-1.457448
H	-1.127095	-1.075353	2.153298
H	-2.520613	-3.989777	-1.559211
H	-3.416413	-1.883798	2.064141
H	-6.598699	-2.560919	0.147022
H	-5.367494	-1.633615	-0.709769
H	-5.425024	-1.613146	1.051710
H	-4.284852	-5.183408	1.512482
H	-5.962430	-4.643073	1.453009
H	-4.776708	-3.727498	2.375621
H	-4.763002	-3.787683	-1.955644
H	-5.978618	-4.633075	-1.008873
H	-4.330423	-5.240737	-1.049417

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	1.416213
O1	C8	1.416144
N2	C6	1.449066
N2	C3	1.448971
N2	C5	1.449300
C3	C4	1.530447
C3	H23	1.104446
C3	H24	1.095173
C4	C9	1.536893
C4	H25	1.096147
C4	C10	1.521776
C5	H26	1.105938
C5	C7	1.520813
C5	H27	1.092014
C6	H28	1.093059
C6	H29	1.105323
C6	C8	1.520312
C7	C11	1.512944
C7	H30	1.101380
C8	C12	1.512637
C8	H31	1.101347
C9	H33	1.094319
C9	H32	1.094537
C9	C13	1.502177
C10	H34	1.089485
C10	H35	1.090812
C10	H36	1.093556
C11	H39	1.091575
C11	H37	1.090768
C11	H38	1.090470
C12	H41	1.091486
C12	H40	1.090831
C12	H42	1.090515
C13	C16	1.388813
C13	C17	1.394659
C14	C15	1.525389
C14	C21	1.533410
C14	C22	1.527728
C14	C20	1.533651
C15	C18	1.391489
C15	C19	1.398290
C16	C18	1.391235
C16	H43	1.084287
C17	H44	1.084638
C17	C19	1.384467
C18	H45	1.081852
C19	H46	1.083699
C20	H48	1.091868
C20	H47	1.092544
C20	H49	1.091007
C21	H52	1.091221
C21	H51	1.092568
C21	H50	1.091907
C22	H55	1.091727
C22	H53	1.091811
C22	H54	1.091619

Solvation input


CPCM Dielectric	-0.01721523Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09590332	Eh
Nuclear Repulsion	1806.17991174	Eh
Electronic Energy	-2718.27581506	Eh
One Electron Energy	-4822.55695105	Eh
Two Electron Energy	2104.28113599	Eh
Potential Energy	-1819.66371261	Eh
Kinetic Energy	907.56780929	Eh
Virial Ratio	2.00498926
Dispersion correction	-0.025433411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.08295	4.82896	-0.25399
y	0.40984	-0.96313	-0.55329
z	-1.24975	1.28823	0.03848
μ [Debye]			1.55053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09590332	Eh
Final Single Point Energy	-912.12133673
CPCM Dielectric	-0.01721523	Eh
Nuclear Repulsion	1806.17991174	Eh
Dispersion correction	-0.025433411	Eh

Report data

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