Fenoxycarb_CONF62_octanol

Title:	Fenoxycarb_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351306
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_CONF62_octanol
O	-2.510275	-1.912232	-0.683860
O	2.483154	0.245879	0.192589
O	-2.629189	2.659849	-0.083153
O	-4.093775	1.582363	1.256386
N	-3.615187	0.831017	-0.829464
C	-3.696371	-1.519204	-0.013543
C	-4.391700	-0.381079	-0.739928
C	-1.314881	-1.342069	-0.405368
C	1.259106	-0.336509	-0.015222
C	-0.310150	-1.564446	-1.347883
C	-1.014759	-0.605103	0.736015
C	0.964980	-1.061952	-1.163055
C	0.271430	-0.116225	0.928361
C	3.633880	-0.456701	-0.015505
C	-3.489371	1.680169	0.205334
C	4.748125	0.282713	-0.395249
C	3.735114	-1.828935	0.184431
C	-2.409821	3.678217	0.899372
C	5.966089	-0.354544	-0.575265
C	4.959602	-2.453952	-0.009527
C	6.078570	-1.725983	-0.389694
C	-1.410696	3.261943	1.954320
H	-4.352814	-2.390869	-0.025941
H	-3.519177	-1.274166	1.035146
H	-4.629695	-0.691820	-1.757161
H	-5.342787	-0.182841	-0.242905
H	-0.537946	-2.131057	-2.242355
H	-1.753606	-0.400651	1.498402
H	1.719519	-1.235455	-1.920308
H	0.497201	0.450586	1.822999
H	-3.021199	0.960883	-1.633213
H	4.656927	1.351546	-0.544342
H	2.876582	-2.412360	0.492024
H	-3.355666	3.985162	1.348945
H	-2.027141	4.525883	0.331727
H	6.830154	0.227187	-0.869997
H	5.035776	-3.522652	0.145296
H	7.028912	-2.221699	-0.537849
H	-1.777408	2.442688	2.571906
H	-0.460688	2.967111	1.507519
H	-1.216749	4.109541	2.613311

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	1.353370
O1	C6	1.417963
O2	C14	1.364218
O2	C9	1.371370
O3	C18	1.431975
O3	C15	1.335257
O4	C15	1.216380
N5	H31	1.007819
N5	C7	1.442278
N5	C15	1.344506
C6	H24	1.091416
C6	H23	1.091270
C6	C7	1.518699
C7	H26	1.091282
C7	H25	1.089938
C8	C11	1.391383
C8	C10	1.395446
C9	C13	1.383610
C9	C12	1.389352
C10	C12	1.382974
C10	H27	1.083060
C11	C13	1.389345
C11	H28	1.081170
C12	H29	1.082989
C13	H30	1.082878
C14	C16	1.390137
C14	C17	1.390413
C16	C19	1.386340
C16	H32	1.083028
C17	C20	1.388394
C17	H33	1.082624
C18	H35	1.089588
C18	C22	1.511440
C18	H34	1.091308
C19	H36	1.082537
C19	C21	1.388500
C20	C21	1.388004
C20	H37	1.082540
C21	H38	1.082051
C22	H41	1.091012
C22	H39	1.089527
C22	H40	1.090446

Solvation input


CPCM Dielectric	-0.02897628Eh
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	-1015.02484189	Eh
Nuclear Repulsion	1751.35655875	Eh
Electronic Energy	-2766.38140064	Eh
One Electron Energy	-4860.98782706	Eh
Two Electron Energy	2094.60642642	Eh
Potential Energy	-2025.66339248	Eh
Kinetic Energy	1010.63855059	Eh
Virial Ratio	2.00434012
Dispersion correction	-0.019531321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.32715	3.37605	0.04890
y	4.36144	-4.52240	-0.16095
z	3.31936	-4.17975	-0.86038
μ [Debye]			2.22833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02484189	Eh
Final Single Point Energy	-1015.04437321
CPCM Dielectric	-0.02897628	Eh
Nuclear Repulsion	1751.35655875	Eh
Dispersion correction	-0.019531321	Eh

Report data

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