fenpropimorph_CONF1_octanol

Title:	fenpropimorph_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437499
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_CONF1_octanol
O	0.031587	2.868875	-0.185664
N	1.822011	0.738024	0.234916
C	3.053996	0.015786	0.462297
C	3.158583	-1.310119	-0.296215
C	1.456038	1.623850	1.315274
C	1.773910	1.427736	-1.033191
C	0.074382	2.209780	1.068261
C	0.391222	2.019245	-1.260496
C	2.226380	-2.397023	0.264307
C	4.600174	-1.804832	-0.253490
C	-0.328329	3.201816	2.136753
C	0.313092	2.824853	-2.538523
C	0.760677	-2.076163	0.197259
C	-3.404886	-0.810437	-0.085410
C	-1.966611	-1.301078	0.044734
C	0.012966	-1.838178	1.341400
C	0.103473	-1.983109	-1.028841
C	-1.322064	-1.454408	1.268132
C	-1.224318	-1.599824	-1.102593
C	-3.419443	0.483390	-0.910283
C	-4.043169	-0.516570	1.271343
C	-4.249133	-1.874708	-0.796703
H	3.131290	-0.199715	1.533310
H	3.933207	0.638239	0.218146
H	2.896345	-1.143772	-1.347024
H	2.181948	2.446811	1.455744
H	1.430887	1.056146	2.249241
H	1.984149	0.727101	-1.844595
H	2.532749	2.230947	-1.097727
H	-0.644404	1.375888	1.062970
H	-0.322942	1.183330	-1.317681
H	2.418755	-3.321256	-0.290281
H	2.508940	-2.600888	1.302186
H	4.714147	-2.749717	-0.787520
H	4.935127	-1.966861	0.774362
H	5.281853	-1.085396	-0.710785
H	-1.329212	3.595073	1.952552
H	-0.341898	2.716989	3.113671
H	0.365088	4.043344	2.188595
H	-0.691564	3.221937	-2.691698
H	1.013224	3.662432	-2.530479
H	0.551303	2.195529	-3.396751
H	0.483509	-1.924039	2.314747
H	0.644585	-2.191090	-1.945733
H	-1.847086	-1.259531	2.193995
H	-1.683948	-1.519511	-2.080938
H	-3.036657	0.330987	-1.920782
H	-2.815603	1.263221	-0.440159
H	-4.438644	0.866298	-1.003841
H	-5.067761	-0.167178	1.129334
H	-3.510225	0.263838	1.818575
H	-4.090148	-1.402029	1.908435
H	-3.869431	-2.099677	-1.794509
H	-5.281016	-1.533998	-0.910823
H	-4.269191	-2.808514	-0.230965

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	1.417239
O1	C8	1.416500
N2	C3	1.446069
N2	C6	1.444338
N2	C5	1.444229
C3	H24	1.104568
C3	H23	1.095210
C3	C4	1.531112
C4	C10	1.524713
C4	H25	1.095737
C4	C9	1.537709
C5	H27	1.093259
C5	H26	1.106319
C5	C7	1.520955
C6	H29	1.106865
C6	H28	1.092459
C6	C8	1.520979
C7	C11	1.512609
C7	H30	1.100935
C8	C12	1.512766
C8	H31	1.100933
C9	H33	1.094803
C9	C13	1.501909
C9	H32	1.094889
C10	H35	1.093127
C10	H36	1.091510
C10	H34	1.091323
C11	H38	1.090692
C11	H37	1.091031
C11	H39	1.091643
C12	H41	1.091690
C12	H42	1.090573
C12	H40	1.091088
C13	C17	1.394237
C13	C16	1.387360
C14	C15	1.525222
C14	C21	1.527921
C14	C22	1.533416
C14	C20	1.534476
C15	C18	1.391278
C15	C19	1.398788
C16	C18	1.391026
C16	H43	1.084522
C17	H44	1.084781
C17	C19	1.383971
C18	H45	1.082057
C19	H46	1.083914
C20	H48	1.092600
C20	H49	1.092768
C20	H47	1.091265
C21	H50	1.091801
C21	H52	1.091847
C21	H51	1.092030
C22	H53	1.091055
C22	H54	1.092652
C22	H55	1.091996

Solvation input


CPCM Dielectric	-0.01684830Eh
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	-912.09057591	Eh
Nuclear Repulsion	2015.18474703	Eh
Electronic Energy	-2927.27532294	Eh
One Electron Energy	-5241.13863567	Eh
Two Electron Energy	2313.86331273	Eh
Potential Energy	-1819.66381078	Eh
Kinetic Energy	907.57323487	Eh
Virial Ratio	2.00497738
Dispersion correction	-0.032440287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01843	2.53390	0.51547
y	3.84403	-4.27540	-0.43137
z	-1.05349	1.07296	0.01947
μ [Debye]			1.70920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09057591	Eh
Final Single Point Energy	-912.1230162
CPCM Dielectric	-0.0168483	Eh
Nuclear Repulsion	2015.18474703	Eh
Dispersion correction	-0.032440287	Eh

Report data

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