fenpropimorph_CONF77_octanol

Title:	fenpropimorph_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437470
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_CONF77_octanol
O	2.144550	4.261980	-0.579388
N	2.238753	1.525557	0.130377
C	1.690972	0.254592	0.568403
C	2.128890	-0.938096	-0.279935
C	1.698067	1.956538	-1.144206
C	2.037352	2.560591	1.125000
C	2.322090	3.274214	-1.576828
C	2.670029	3.867079	0.673991
C	1.566125	-2.244695	0.300659
C	3.646269	-1.019942	-0.379478
C	1.712186	3.793026	-2.860538
C	2.423593	4.988970	1.658394
C	0.064794	-2.320109	0.309045
C	-4.297717	-2.446678	0.240341
C	-2.774438	-2.411841	0.295128
C	-0.667821	-2.216615	1.484051
C	-0.648435	-2.478750	-0.879014
C	-2.058301	-2.262133	1.478575
C	-2.031958	-2.522946	-0.884475
C	-4.930815	-2.331018	1.626286
C	-4.760526	-3.767007	-0.387842
C	-4.794175	-1.274385	-0.616069
H	0.589941	0.295513	0.615071
H	2.034062	0.082644	1.594718
H	1.722551	-0.833545	-1.292252
H	0.598753	2.068011	-1.103385
H	1.914487	1.210242	-1.911041
H	2.502231	2.249427	2.064076
H	0.965263	2.731004	1.334916
H	3.399152	3.103597	-1.730644
H	3.754601	3.702057	0.577240
H	1.963240	-3.076735	-0.288459
H	1.947132	-2.380208	1.317782
H	4.067799	-0.141768	-0.866161
H	3.957660	-1.895545	-0.951160
H	4.101345	-1.094972	0.611348
H	2.182295	4.726894	-3.171461
H	1.849892	3.070927	-3.665761
H	0.640859	3.971372	-2.748647
H	2.896360	5.914759	1.327432
H	1.356294	5.178514	1.788507
H	2.841604	4.736822	2.633359
H	-0.148181	-2.095684	2.428122
H	-0.112953	-2.573397	-1.817623
H	-2.574197	-2.174603	2.425598
H	-2.539806	-2.647887	-1.833845
H	-4.638511	-3.152030	2.284027
H	-6.018497	-2.359284	1.538600
H	-4.672013	-1.393589	2.122708
H	-4.382769	-3.898375	-1.403159
H	-5.851160	-3.803067	-0.440508
H	-4.429823	-4.624507	0.201627
H	-5.885398	-1.271850	-0.669281
H	-4.418547	-1.325033	-1.639316
H	-4.480988	-0.316328	-0.195769

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	1.414952
O1	C8	1.415286
N2	C5	1.450051
N2	C3	1.451648
N2	C6	1.449528
C3	C4	1.527728
C3	H24	1.095719
C3	H23	1.102779
C4	C9	1.536553
C4	C10	1.522842
C4	H25	1.095823
C5	C7	1.520801
C5	H27	1.091710
C5	H26	1.105705
C6	C8	1.520066
C6	H28	1.093069
C6	H29	1.105658
C7	H30	1.101287
C7	C11	1.512964
C8	H31	1.101313
C8	C12	1.512752
C9	H33	1.094564
C9	H32	1.094098
C9	C13	1.503247
C10	H34	1.088916
C10	H35	1.091084
C10	H36	1.092913
C11	H37	1.090773
C11	H38	1.090309
C11	H39	1.091819
C12	H41	1.091780
C12	H40	1.090931
C12	H42	1.090352
C13	C16	1.388551
C13	C17	1.394757
C14	C21	1.533648
C14	C15	1.524662
C14	C20	1.528082
C14	C22	1.534334
C15	C19	1.398243
C15	C18	1.391334
C16	H43	1.084398
C16	C18	1.391236
C17	C19	1.384240
C17	H44	1.084752
C18	H45	1.081972
C19	H46	1.083893
C20	H48	1.091577
C20	H47	1.091845
C20	H49	1.091873
C21	H52	1.091854
C21	H51	1.092500
C21	H50	1.091250
C22	H54	1.091190
C22	H53	1.092523
C22	H55	1.092067

Solvation input


CPCM Dielectric	-0.01724238Eh
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	-912.09575763	Eh
Nuclear Repulsion	1851.46173900	Eh
Electronic Energy	-2763.55749664	Eh
One Electron Energy	-4913.18468265	Eh
Two Electron Energy	2149.62718601	Eh
Potential Energy	-1819.66835005	Eh
Kinetic Energy	907.57259241	Eh
Virial Ratio	2.00498381
Dispersion correction	-0.025847462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.58991	4.48258	-0.10734
y	1.82993	-2.43455	-0.60462
z	-0.89054	0.96997	0.07943
μ [Debye]			1.57386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09575763	Eh
Final Single Point Energy	-912.1216051
CPCM Dielectric	-0.01724238	Eh
Nuclear Repulsion	1851.461739	Eh
Dispersion correction	-0.025847462	Eh

Report data

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