Fenoxycarb_CONF336_octanol

Title:	Fenoxycarb_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF336_octanol
O	-1.326440	-0.148033	-0.883765
O	4.033636	-0.522186	0.305187
O	-5.888291	2.426413	1.145807
O	-4.515079	2.965589	-0.555820
N	-4.657985	0.837931	0.225249
C	-2.258626	0.391466	0.033464
C	-3.627796	0.290121	-0.620062
C	-0.026286	-0.224552	-0.531401
C	2.695810	-0.479682	0.009446
C	0.478629	0.144856	0.710507
C	0.848551	-0.711950	-1.503432
C	1.836010	0.003849	0.978222
C	2.199764	-0.832423	-1.241692
C	4.789600	-1.596377	-0.064398
C	-4.977340	2.145336	0.213502
C	6.119176	-1.342010	-0.377596
C	4.297055	-2.896620	-0.087517
C	-6.356965	3.778382	1.220982
C	6.957244	-2.392804	-0.719573
C	5.145279	-3.936267	-0.443673
C	6.474421	-3.693776	-0.762518
C	-7.320628	3.866990	2.376966
H	-2.254382	-0.168618	0.975716
H	-2.020347	1.437051	0.260217
H	-3.627999	0.807829	-1.579459
H	-3.868171	-0.755275	-0.817108
H	-0.161059	0.536801	1.489638
H	0.463703	-0.989973	-2.476902
H	2.220301	0.287043	1.950290
H	2.858230	-1.198379	-2.019492
H	-5.053802	0.244418	0.937677
H	6.492752	-0.325792	-0.351438
H	3.266590	-3.108078	0.168894
H	-6.850426	4.052938	0.285763
H	-5.515982	4.459027	1.369825
H	7.991890	-2.187136	-0.962824
H	4.758311	-4.947153	-0.465198
H	7.127559	-4.510749	-1.039516
H	-6.838074	3.624808	3.324560
H	-7.697601	4.887501	2.448315
H	-8.177330	3.205767	2.243175

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	1.349228
O1	C6	1.414687
O2	C9	1.370784
O2	C14	1.364537
O3	C15	1.333427
O3	C18	1.432874
O4	C15	1.215877
N5	C15	1.345895
N5	H31	1.008208
N5	C7	1.440811
C6	C7	1.520524
C6	H24	1.096103
C6	H23	1.096153
C7	H25	1.090167
C7	H26	1.090624
C8	C11	1.395615
C8	C10	1.390589
C9	C12	1.382601
C9	C13	1.391343
C10	C12	1.390697
C10	H27	1.081604
C11	C13	1.381593
C11	H28	1.083074
C12	H29	1.082956
C13	H30	1.082808
C14	C16	1.389449
C14	C17	1.390599
C16	C19	1.386894
C16	H32	1.083025
C17	C20	1.388235
C17	H33	1.082737
C18	H35	1.092101
C18	H34	1.092483
C18	C22	1.507580
C19	H36	1.082572
C19	C21	1.388341
C20	C21	1.388194
C20	H37	1.082635
C21	H38	1.082018
C22	H39	1.090617
C22	H40	1.090249
C22	H41	1.090438

Solvation input


CPCM Dielectric	-0.03171677Eh
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	-1015.02792634	Eh
Nuclear Repulsion	1606.31807490	Eh
Electronic Energy	-2621.34600124	Eh
One Electron Energy	-4570.70788863	Eh
Two Electron Energy	1949.36188740	Eh
Potential Energy	-2025.66188557	Eh
Kinetic Energy	1010.63395923	Eh
Virial Ratio	2.00434773
Dispersion correction	-0.015225207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.10487	14.98908	-1.11579
y	4.93129	-5.95902	-1.02774
z	5.42348	-4.25705	1.16643
μ [Debye]			4.86394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02792634	Eh
Final Single Point Energy	-1015.04315155
CPCM Dielectric	-0.03171677	Eh
Nuclear Repulsion	1606.3180749	Eh
Dispersion correction	-0.015225207	Eh

Report data

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