Fenoxycarb_CONF89_octanol

Title:	Fenoxycarb_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351293
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_CONF89_octanol
O	-3.148075	-1.924299	0.052973
O	2.296178	-1.899787	0.877176
O	-1.299792	2.194701	-0.700168
O	-3.092766	2.323377	0.656790
N	-3.000731	0.826339	-1.048582
C	-4.052971	-0.894013	0.413528
C	-4.213542	0.126317	-0.700405
C	-1.820005	-1.818225	0.285409
C	0.939555	-1.840701	0.660407
C	-1.023558	-2.768310	-0.353168
C	-1.217505	-0.879523	1.121075
C	0.348740	-2.778042	-0.171852
C	0.158059	-0.895370	1.303664
C	3.095349	-0.903689	0.397967
C	-2.509880	1.818218	-0.283679
C	2.697554	-0.007181	-0.586840
C	4.377456	-0.835559	0.935060
C	-0.665770	3.268657	0.005641
C	3.595316	0.958946	-1.025553
C	5.259988	0.132429	0.484528
C	4.874119	1.038873	-0.495761
C	0.707355	3.453417	-0.587554
H	-5.014721	-1.384071	0.573701
H	-3.781743	-0.418667	1.358033
H	-4.574699	-0.371049	-1.600369
H	-4.985427	0.838890	-0.405526
H	-1.489488	-3.501481	-1.000164
H	-1.791326	-0.132064	1.650984
H	0.956653	-3.519728	-0.674890
H	0.615796	-0.163794	1.958480
H	-2.399914	0.420392	-1.749070
H	1.705006	-0.051083	-1.016799
H	4.675483	-1.540666	1.701400
H	-0.592629	3.027259	1.068588
H	-1.259042	4.180951	-0.092492
H	3.283227	1.655998	-1.793274
H	6.254782	0.181605	0.908804
H	5.563226	1.797963	-0.842127
H	1.322469	2.564274	-0.450739
H	0.662561	3.687654	-1.651908
H	1.207997	4.281443	-0.085315

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	C6	1.417860
O1	C8	1.352423
O2	C9	1.375102
O2	C14	1.364011
O3	C15	1.333985
O3	C18	1.433015
O4	C15	1.216316
N5	C7	1.442972
N5	C15	1.345301
N5	H31	1.008195
C6	C7	1.519113
C6	H24	1.091608
C6	H23	1.091227
C7	H26	1.091110
C7	H25	1.089836
C8	C10	1.394550
C8	C11	1.393738
C9	C13	1.384979
C9	C12	1.385758
C10	H27	1.083159
C10	C12	1.384259
C11	C13	1.387720
C11	H28	1.081096
C12	H29	1.082914
C13	H30	1.083287
C14	C16	1.389897
C14	C17	1.391729
C16	H32	1.082563
C16	C19	1.389909
C17	C20	1.385223
C17	H33	1.083177
C18	H34	1.092465
C18	H35	1.092649
C18	C22	1.507146
C19	H36	1.082902
C19	C21	1.386508
C20	C21	1.389785
C20	H37	1.082610
C21	H38	1.082153
C22	H41	1.090190
C22	H39	1.089798
C22	H40	1.090744

Solvation input


CPCM Dielectric	-0.02937490Eh
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	-1015.02565268	Eh
Nuclear Repulsion	1799.29968827	Eh
Electronic Energy	-2814.32534095	Eh
One Electron Energy	-4956.44776974	Eh
Two Electron Energy	2142.12242879	Eh
Potential Energy	-2025.66709626	Eh
Kinetic Energy	1010.64144358	Eh
Virial Ratio	2.00433805
Dispersion correction	-0.020681747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17412	-0.28437	-0.11025
y	10.83013	-10.54032	0.28981
z	-2.84502	1.86070	-0.98432
μ [Debye]			2.62314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02565268	Eh
Final Single Point Energy	-1015.04633442
CPCM Dielectric	-0.0293749	Eh
Nuclear Repulsion	1799.29968827	Eh
Dispersion correction	-0.020681747	Eh

Report data

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