fenpropimorph_CONF8_octanol

Title:	fenpropimorph_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437468
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_CONF8_octanol
O	0.115883	2.926225	-0.194527
N	1.903817	0.793717	0.245297
C	3.151152	0.070979	0.356188
C	3.135670	-1.336809	-0.242847
C	1.780611	1.872629	1.200012
C	1.625139	1.268738	-1.090899
C	0.391426	2.488187	1.123453
C	0.238630	1.889729	-1.152016
C	2.177244	-2.292228	0.485872
C	4.551299	-1.904374	-0.204131
C	0.240322	3.674425	2.050246
C	-0.068540	2.472674	-2.513593
C	0.711555	-2.000287	0.319783
C	-3.492485	-0.934529	-0.175709
C	-2.036940	-1.363774	-0.022791
C	-0.092709	-1.656306	1.403490
C	0.102376	-2.070203	-0.927443
C	-1.432198	-1.344973	1.236577
C	-1.240585	-1.752862	-1.097020
C	-3.630803	0.522269	0.287822
C	-4.392698	-1.826831	0.686133
C	-3.973198	-1.023383	-1.623324
H	3.392957	-0.021459	1.420527
H	3.985402	0.638333	-0.094642
H	2.833399	-1.280708	-1.294215
H	2.538920	2.663459	1.045673
H	1.932684	1.477136	2.207862
H	1.659340	0.435973	-1.796532
H	2.375315	2.008062	-1.430550
H	-0.337762	1.711929	1.406994
H	-0.491980	1.097525	-0.926556
H	2.375668	-3.305328	0.120570
H	2.430089	-2.301629	1.550924
H	5.253311	-1.265136	-0.742670
H	4.595263	-2.895130	-0.659381
H	4.914192	-1.998972	0.822657
H	-0.767551	4.088817	1.999189
H	0.419042	3.372506	3.082973
H	0.948586	4.468151	1.804579
H	-1.074348	2.894454	-2.544015
H	0.640055	3.257950	-2.784054
H	-0.016065	1.694870	-3.276429
H	0.341653	-1.608218	2.395912
H	0.683442	-2.364217	-1.795028
H	-2.009041	-1.065961	2.110758
H	-1.654273	-1.809251	-2.095238
H	-4.662352	0.864688	0.176138
H	-2.994835	1.187963	-0.300290
H	-3.357086	0.647625	1.336797
H	-5.436708	-1.516960	0.597412
H	-4.129436	-1.778698	1.743888
H	-4.330778	-2.872168	0.376403
H	-3.397195	-0.378598	-2.290307
H	-5.015163	-0.703707	-1.686919
H	-3.923413	-2.041996	-2.013577

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	C8	1.416395
O1	C7	1.415935
N2	C3	1.445853
N2	C6	1.445243
N2	C5	1.445929
C3	H24	1.105039
C3	H23	1.095368
C3	C4	1.530016
C4	C10	1.525659
C4	H25	1.095395
C4	C9	1.537022
C5	H26	1.106465
C5	H27	1.093299
C5	C7	1.521384
C6	C8	1.520451
C6	H28	1.092055
C6	H29	1.106674
C7	C11	1.512924
C7	H30	1.102128
C8	H31	1.101004
C8	C12	1.512637
C9	H32	1.095075
C9	H33	1.094694
C9	C13	1.503682
C10	H34	1.091545
C10	H35	1.091230
C10	H36	1.093130
C11	H39	1.091783
C11	H38	1.090697
C11	H37	1.090933
C12	H42	1.090711
C12	H40	1.091088
C12	H41	1.091748
C13	C17	1.389806
C13	C16	1.392690
C14	C20	1.535009
C14	C15	1.525204
C14	C22	1.527930
C14	C21	1.532762
C15	C19	1.392673
C15	C18	1.397166
C16	C18	1.385287
C16	H43	1.084382
C17	C19	1.390326
C17	H44	1.084798
C18	H45	1.083876
C19	H46	1.082015
C20	H48	1.092465
C20	H49	1.091322
C20	H47	1.092620
C21	H52	1.092015
C21	H51	1.091086
C21	H50	1.092634
C22	H55	1.091947
C22	H53	1.091968
C22	H54	1.091755

Solvation input


CPCM Dielectric	-0.01693294Eh
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	-912.09142312	Eh
Nuclear Repulsion	2001.62858309	Eh
Electronic Energy	-2913.72000621	Eh
One Electron Energy	-5214.02629527	Eh
Two Electron Energy	2300.30628905	Eh
Potential Energy	-1819.65577257	Eh
Kinetic Energy	907.56434945	Eh
Virial Ratio	2.00498816
Dispersion correction	-0.031582481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03804	2.55945	0.52141
y	3.32440	-3.75853	-0.43413
z	-1.43587	1.51764	0.08177
μ [Debye]			1.73703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09142312	Eh
Final Single Point Energy	-912.1230056
CPCM Dielectric	-0.01693294	Eh
Nuclear Repulsion	2001.62858309	Eh
Dispersion correction	-0.031582481	Eh

Report data

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