Fenoxycarb_CONF159_octanol

Title:	Fenoxycarb_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351398
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_CONF159_octanol
O	-3.168967	-1.588429	0.331557
O	2.310380	-2.058191	0.040159
O	-1.207994	2.221394	-0.477193
O	-2.409238	1.447950	1.269290
N	-3.118180	1.197949	-0.877358
C	-4.027156	-1.113679	-0.690703
C	-4.273862	0.381892	-0.599869
C	-1.829646	-1.651755	0.173298
C	0.945356	-1.894438	0.082309
C	-1.136140	-1.355559	-0.998202
C	-1.114522	-2.072989	1.294583
C	0.245713	-1.480987	-1.038702
C	0.263924	-2.188082	1.252785
C	3.101542	-0.957084	-0.104833
C	-2.256948	1.603663	0.073531
C	2.675712	0.330650	0.199120
C	4.398830	-1.179189	-0.554970
C	-0.223031	2.782273	0.396984
C	3.554862	1.393569	0.039019
C	5.265212	-0.107840	-0.704507
C	4.849374	1.185419	-0.413712
C	-0.631441	4.134777	0.933327
H	-3.673217	-1.396049	-1.685955
H	-4.979366	-1.625237	-0.538018
H	-5.052355	0.633115	-1.322269
H	-4.666463	0.635555	0.384587
H	-1.642315	-1.026669	-1.894377
H	-1.647048	-2.305794	2.208409
H	0.771341	-1.250132	-1.957320
H	0.806123	-2.511823	2.132532
H	-2.851580	1.320954	-1.842322
H	1.672636	0.515083	0.560795
H	4.723131	-2.186401	-0.786013
H	0.668492	2.875206	-0.222596
H	0.006989	2.089146	1.207864
H	3.217296	2.394418	0.277689
H	6.272616	-0.287811	-1.057596
H	5.527269	2.019511	-0.537636
H	0.187807	4.546512	1.524851
H	-0.840863	4.836969	0.125414
H	-1.507476	4.076443	1.578868

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	1.350125
O1	C6	1.416648
O2	C14	1.363597
O2	C9	1.375457
O3	C18	1.431406
O3	C15	1.336111
O4	C15	1.215433
N5	C15	1.345554
N5	H31	1.008643
N5	C7	1.441718
C6	H24	1.091654
C6	H23	1.093404
C6	C7	1.518502
C7	H25	1.091341
C7	H26	1.089786
C8	C11	1.395034
C8	C10	1.393232
C9	C13	1.385854
C9	C12	1.384597
C10	H27	1.080514
C10	C12	1.388125
C11	H28	1.082987
C11	C13	1.383874
C12	H29	1.083253
C13	H30	1.082932
C14	C17	1.391010
C14	C16	1.389956
C16	H32	1.082121
C16	C19	1.388645
C17	C20	1.385918
C17	H33	1.083064
C18	H35	1.091266
C18	H34	1.089646
C18	C22	1.511201
C19	C21	1.387102
C19	H36	1.082873
C20	C21	1.389245
C20	H37	1.082554
C21	H38	1.081947
C22	H40	1.090713
C22	H41	1.089754
C22	H39	1.091143

Solvation input


CPCM Dielectric	-0.03640759Eh
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	-1015.02388932	Eh
Nuclear Repulsion	1814.70535174	Eh
Electronic Energy	-2829.72924106	Eh
One Electron Energy	-4988.05760602	Eh
Two Electron Energy	2158.32836496	Eh
Potential Energy	-2025.67365926	Eh
Kinetic Energy	1010.64976995	Eh
Virial Ratio	2.00432803
Dispersion correction	-0.020942753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87388	2.18005	-0.69383
y	12.27872	-11.44855	0.83018
z	-1.51130	-0.45752	-1.96882
μ [Debye]			5.71020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02388932	Eh
Final Single Point Energy	-1015.04483207
CPCM Dielectric	-0.03640759	Eh
Nuclear Repulsion	1814.70535174	Eh
Dispersion correction	-0.020942753	Eh

Report data

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