fenpropimorph_CONF48_octanol

Title:	fenpropimorph_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437477
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_CONF48_octanol
O	1.767115	4.076763	-0.566143
N	1.784305	1.308051	-0.006117
C	2.104688	0.112041	0.747811
C	2.559253	-1.074542	-0.098806
C	0.991393	2.233101	0.778301
C	2.958221	1.975902	-0.531216
C	0.609254	3.449606	-0.047344
C	2.562253	3.199896	-1.343115
C	1.554206	-1.435906	-1.208398
C	2.865718	-2.252492	0.818443
C	-0.151133	4.470292	0.770162
C	3.769523	3.972615	-1.827549
C	0.156203	-1.708139	-0.726816
C	-3.889991	-2.391060	0.774007
C	-2.472588	-2.183297	0.250548
C	-0.232626	-2.962708	-0.270984
C	-0.804616	-0.696925	-0.702228
C	-1.517564	-3.195199	0.209485
C	-2.083223	-0.928314	-0.224313
C	-4.131881	-3.826041	1.238801
C	-4.894393	-2.070104	-0.339992
C	-4.133666	-1.452378	1.962263
H	1.207515	-0.183940	1.300063
H	2.874543	0.316703	1.512785
H	3.493878	-0.813681	-0.607156
H	1.522663	2.565578	1.689028
H	0.078786	1.728410	1.106184
H	3.511119	1.294979	-1.182051
H	3.648504	2.281317	0.277065
H	-0.024859	3.110099	-0.881895
H	1.980331	2.855893	-2.212581
H	1.530737	-0.623282	-1.936873
H	1.937513	-2.312440	-1.738431
H	1.990958	-2.562759	1.393654
H	3.648935	-1.994631	1.534332
H	3.215184	-3.117991	0.252765
H	-0.435147	5.331437	0.163811
H	-1.067052	4.030085	1.165772
H	0.441875	4.827840	1.614063
H	4.394933	3.341660	-2.459895
H	3.471551	4.839169	-2.419278
H	4.380317	4.323083	-0.993381
H	0.473861	-3.784802	-0.294208
H	-0.542741	0.291002	-1.060868
H	-1.759570	-4.192525	0.552235
H	-2.789251	-0.106017	-0.226076
H	-5.155907	-3.928228	1.602994
H	-3.468499	-4.113785	2.056736
H	-4.003032	-4.549234	0.431065
H	-4.811963	-1.038069	-0.684012
H	-5.918113	-2.213616	0.013401
H	-4.748332	-2.720183	-1.205071
H	-3.441471	-1.659441	2.780992
H	-5.148561	-1.576662	2.346888
H	-4.016281	-0.403126	1.686908

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	1.415316
O1	C8	1.415919
N2	C6	1.449080
N2	C5	1.449047
N2	C3	1.449653
C3	H23	1.094306
C3	H24	1.104422
C3	C4	1.526882
C4	H25	1.095441
C4	C9	1.540097
C4	C10	1.524084
C5	H26	1.105537
C5	C7	1.519080
C5	H27	1.093193
C6	H28	1.092217
C6	H29	1.105933
C6	C8	1.521227
C7	H30	1.101744
C7	C11	1.512714
C8	C12	1.513034
C8	H31	1.101337
C9	H33	1.093696
C9	H32	1.091597
C9	C13	1.503477
C10	H36	1.091424
C10	H35	1.091979
C10	H34	1.091942
C11	H39	1.091635
C11	H37	1.090824
C11	H38	1.090503
C12	H42	1.091665
C12	H40	1.090460
C12	H41	1.090801
C13	C16	1.390293
C13	C17	1.395110
C14	C15	1.525190
C14	C20	1.527650
C14	C21	1.533894
C14	C22	1.533771
C15	C18	1.392014
C15	C19	1.397169
C16	C18	1.391391
C16	H43	1.084206
C17	H44	1.083144
C17	C19	1.384478
C18	H45	1.081991
C19	H46	1.083813
C20	H47	1.091654
C20	H49	1.091809
C20	H48	1.091737
C21	H51	1.092467
C21	H52	1.091924
C21	H50	1.090982
C22	H53	1.091937
C22	H55	1.091114
C22	H54	1.092426

Solvation input


CPCM Dielectric	-0.01559626Eh
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	-912.09384299	Eh
Nuclear Repulsion	1902.44469008	Eh
Electronic Energy	-2814.53853307	Eh
One Electron Energy	-5015.16505559	Eh
Two Electron Energy	2200.62652253	Eh
Potential Energy	-1819.66957520	Eh
Kinetic Energy	907.57573221	Eh
Virial Ratio	2.00497822
Dispersion correction	-0.027884777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22161	3.31207	0.09046
y	-0.80052	0.25464	-0.54588
z	5.30410	-5.10920	0.19489
μ [Debye]			1.49112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09384299	Eh
Final Single Point Energy	-912.12172776
CPCM Dielectric	-0.01559626	Eh
Nuclear Repulsion	1902.44469008	Eh
Dispersion correction	-0.027884777	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License