fenpropimorph_CONF75_octanol

Title:	fenpropimorph_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437471
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_CONF75_octanol
O	2.111095	4.244546	-0.581763
N	2.259238	1.507476	0.119046
C	1.728211	0.236140	0.576042
C	2.150315	-0.959004	-0.276231
C	1.665827	1.936031	-1.133040
C	2.091109	2.539918	1.122551
C	2.256932	3.260468	-1.588252
C	2.691001	3.853256	0.649036
C	1.573876	-2.260514	0.302793
C	3.666131	-1.056602	-0.381253
C	1.585916	3.774911	-2.842364
C	2.471393	4.970586	1.643852
C	0.071812	-2.326740	0.292412
C	-4.294080	-2.402397	0.250957
C	-2.768571	-2.392041	0.238928
C	-0.677517	-2.179768	1.457407
C	-0.625935	-2.517988	-0.895070
C	-2.062847	-2.213245	1.430608
C	-2.014941	-2.550104	-0.922185
C	-4.801575	-1.073418	0.824601
C	-4.791192	-3.557763	1.128006
C	-4.884240	-2.573268	-1.148033
H	0.628150	0.274504	0.648656
H	2.095752	0.069421	1.594850
H	1.741785	-0.849121	-1.287084
H	0.567201	2.035515	-1.049142
H	1.859093	1.192096	-1.908782
H	2.597864	2.231438	2.040900
H	1.027198	2.699779	1.378865
H	3.328190	3.102582	-1.789381
H	3.772832	3.701374	0.509164
H	1.973095	-3.096461	-0.279259
H	1.942896	-2.395260	1.324645
H	4.096114	-0.182583	-0.870192
H	3.965863	-1.936030	-0.955155
H	4.124637	-1.137456	0.608092
H	0.519410	3.945144	-2.682853
H	2.034656	4.711998	-3.174959
H	1.692547	3.053773	-3.653535
H	2.923409	5.901380	1.298182
H	1.408419	5.150479	1.815325
H	2.928443	4.720526	2.602011
H	-0.169222	-2.033711	2.404059
H	-0.078984	-2.648138	-1.822823
H	-2.599126	-2.093364	2.364787
H	-2.502736	-2.703245	-1.875800
H	-4.464527	-0.227347	0.221951
H	-4.459208	-0.907479	1.847320
H	-5.893822	-1.054468	0.840353
H	-4.441219	-3.473095	2.158165
H	-4.454857	-4.522476	0.742281
H	-5.883375	-3.575572	1.155885
H	-4.596343	-3.521655	-1.606320
H	-4.585947	-1.768865	-1.823467
H	-5.974424	-2.559886	-1.092637

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	1.415167
O1	C8	1.415721
N2	C5	1.450350
N2	C3	1.451596
N2	C6	1.449561
C3	C4	1.527387
C3	H24	1.095834
C3	H23	1.103122
C4	C9	1.536710
C4	C10	1.522581
C4	H25	1.095808
C5	C7	1.520117
C5	H27	1.092047
C5	H26	1.106307
C6	C8	1.519521
C6	H28	1.093309
C6	H29	1.105965
C7	H30	1.101351
C7	C11	1.512518
C8	H31	1.101359
C8	C12	1.512056
C9	H33	1.094767
C9	H32	1.094060
C9	C13	1.503559
C10	H34	1.089888
C10	H35	1.092061
C10	H36	1.093421
C11	H38	1.090926
C11	H39	1.090600
C11	H37	1.091723
C12	H41	1.091640
C12	H40	1.090955
C12	H42	1.090639
C13	C16	1.392949
C13	C17	1.390518
C14	C15	1.525592
C14	C21	1.533364
C14	C22	1.527959
C14	C20	1.533885
C15	C19	1.393243
C15	C18	1.396465
C16	H43	1.084365
C16	C18	1.385994
C17	C19	1.389642
C17	H44	1.084813
C18	H45	1.083816
C19	H46	1.082025
C20	H49	1.092525
C20	H47	1.092073
C20	H48	1.091194
C21	H50	1.091273
C21	H52	1.092684
C21	H51	1.092051
C22	H55	1.091673
C22	H53	1.091948
C22	H54	1.091904

Solvation input


CPCM Dielectric	-0.01725132Eh
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	-912.09577182	Eh
Nuclear Repulsion	1852.46667785	Eh
Electronic Energy	-2764.56244967	Eh
One Electron Energy	-4915.20032369	Eh
Two Electron Energy	2150.63787402	Eh
Potential Energy	-1819.66265175	Eh
Kinetic Energy	907.56687992	Eh
Virial Ratio	2.00499015
Dispersion correction	-0.025831051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61585	4.51785	-0.09800
y	1.92604	-2.52060	-0.59456
z	-0.38788	0.52691	0.13903
μ [Debye]			1.57188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09577182	Eh
Final Single Point Energy	-912.12160287
CPCM Dielectric	-0.01725132	Eh
Nuclear Repulsion	1852.46667785	Eh
Dispersion correction	-0.025831051	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License