Fenoxycarb_CONF221_octanol

Title:	Fenoxycarb_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351376
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_CONF221_octanol
O	-2.163082	-0.891784	0.004647
O	3.034131	-2.606040	-0.543219
O	-4.359787	3.051379	-0.767642
O	-4.131762	2.731339	1.455295
N	-4.338108	0.987333	0.015421
C	-2.684115	-0.400673	1.226580
C	-4.138657	-0.051928	0.995105
C	-0.871840	-1.275435	-0.053807
C	1.760567	-2.122322	-0.369486
C	-0.417945	-1.728709	-1.292075
C	0.006602	-1.251338	1.026331
C	0.892394	-2.141691	-1.451322
C	1.317736	-1.680290	0.865659
C	4.105533	-1.809378	-0.265002
C	-4.256722	2.293467	0.327787
C	5.300259	-2.459889	0.022747
C	4.051384	-0.420611	-0.296915
C	-4.298774	4.473446	-0.612954
C	6.441242	-1.716350	0.279411
C	5.202020	0.309462	-0.030674
C	6.399332	-0.328364	0.259482
C	-2.881484	4.982622	-0.486616
H	-2.618251	-1.159329	2.014538
H	-2.127139	0.481900	1.559849
H	-4.683737	-0.937347	0.665949
H	-4.576888	0.248652	1.946365
H	-1.097794	-1.749693	-2.134715
H	-0.307277	-0.911949	2.003974
H	1.236594	-2.488384	-2.417655
H	1.987031	-1.667844	1.717090
H	-4.346261	0.726276	-0.958245
H	5.331513	-3.542142	0.043401
H	3.130015	0.097293	-0.530563
H	-4.910904	4.792355	0.232129
H	-4.761431	4.864932	-1.518170
H	7.367840	-2.229097	0.503876
H	5.155781	1.390612	-0.057211
H	7.290570	0.248984	0.466452
H	-2.398770	4.639348	0.427448
H	-2.271940	4.677054	-1.337448
H	-2.894737	6.073165	-0.464413

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	1.348299
O1	C6	1.416258
O2	C14	1.363810
O2	C9	1.373365
O3	C15	1.336046
O3	C18	1.431756
O4	C15	1.215986
N5	C15	1.345430
N5	C7	1.442090
N5	H31	1.008089
C6	C7	1.513571
C6	H23	1.095799
C6	H24	1.095548
C7	H26	1.089629
C7	H25	1.090607
C8	C11	1.392458
C8	C10	1.394556
C9	C13	1.384585
C9	C12	1.387252
C10	C12	1.383077
C10	H27	1.082902
C11	C13	1.388844
C11	H28	1.081430
C12	H29	1.082806
C13	H30	1.083072
C14	C16	1.390444
C14	C17	1.390189
C16	C19	1.385846
C16	H32	1.082901
C17	H33	1.082468
C17	C20	1.388472
C18	C22	1.511268
C18	H35	1.089371
C18	H34	1.091133
C19	H36	1.082533
C19	C21	1.388762
C20	C21	1.387288
C20	H37	1.082464
C21	H38	1.081884
C22	H41	1.090850
C22	H39	1.089203
C22	H40	1.090335

Solvation input


CPCM Dielectric	-0.02930991Eh
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	-1015.02875371	Eh
Nuclear Repulsion	1656.07891622	Eh
Electronic Energy	-2671.10766993	Eh
One Electron Energy	-4670.27897343	Eh
Two Electron Energy	1999.17130350	Eh
Potential Energy	-2025.67774137	Eh
Kinetic Energy	1010.64898766	Eh
Virial Ratio	2.00433362
Dispersion correction	-0.015978909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.47555	5.10555	-0.37000
y	12.75278	-12.59752	0.15525
z	1.64453	-2.00805	-0.36352
μ [Debye]			1.37622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02875371	Eh
Final Single Point Energy	-1015.04473262
CPCM Dielectric	-0.02930991	Eh
Nuclear Repulsion	1656.07891622	Eh
Dispersion correction	-0.015978909	Eh

Report data

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