Fenoxycarb_CONF103_octanol

Title:	Fenoxycarb_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351417
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_CONF103_octanol
O	-2.543432	-2.169100	-0.588221
O	2.285695	0.320351	0.336575
O	-2.024669	2.204617	0.091484
O	-3.676242	1.317167	1.350108
N	-3.340748	0.671840	-0.799675
C	-3.748467	-1.666046	-0.030738
C	-4.258755	-0.442295	-0.777503
C	-1.367999	-1.548680	-0.303925
C	1.108706	-0.346959	0.110413
C	-1.043175	-1.025636	0.943733
C	-0.431981	-1.482668	-1.333348
C	0.191569	-0.424110	1.144641
C	0.799722	-0.884267	-1.132275
C	3.470915	-0.265415	-0.005463
C	-3.062882	1.391713	0.303030
C	3.672798	-1.640482	0.038668
C	4.507176	0.587226	-0.366775
C	-1.636993	3.091443	1.146017
C	4.918669	-2.153980	-0.294086
C	5.748772	0.059250	-0.687442
C	5.960196	-1.312840	-0.660009
C	-2.490365	4.338181	1.189159
H	-4.482892	-2.466098	-0.132922
H	-3.650099	-1.462104	1.037404
H	-4.467855	-0.705725	-1.813920
H	-5.209075	-0.142257	-0.331515
H	-1.733567	-1.075714	1.775092
H	-0.679246	-1.890853	-2.305616
H	0.435940	-0.010921	2.115499
H	1.507243	-0.827983	-1.950635
H	-2.707372	0.743438	-1.580790
H	2.874502	-2.310853	0.330901
H	4.338105	1.656634	-0.394370
H	-0.601682	3.346357	0.921741
H	-1.646272	2.572168	2.105803
H	5.072615	-3.225051	-0.261539
H	6.552418	0.727270	-0.969797
H	6.927422	-1.722497	-0.919685
H	-2.103615	5.010773	1.956103
H	-2.465004	4.871007	0.237964
H	-3.528471	4.117882	1.436696

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	1.359186
O1	C6	1.419845
O2	C14	1.365598
O2	C9	1.371771
O3	C18	1.431361
O3	C15	1.335459
O4	C15	1.215788
N5	H31	1.008183
N5	C7	1.443789
N5	C15	1.345877
C6	H24	1.091877
C6	H23	1.090828
C6	C7	1.521716
C7	H26	1.091804
C7	H25	1.089623
C8	C10	1.391307
C8	C11	1.392910
C9	C12	1.384457
C9	C13	1.388684
C10	C12	1.388089
C10	H27	1.081807
C11	C13	1.384054
C11	H28	1.083079
C12	H29	1.083055
C13	H30	1.083267
C14	C17	1.389741
C14	C16	1.390508
C16	C19	1.388020
C16	H32	1.082624
C17	C20	1.386776
C17	H33	1.083042
C18	C22	1.511443
C18	H35	1.091294
C18	H34	1.089564
C19	C21	1.387874
C19	H36	1.082567
C20	H37	1.082507
C20	C21	1.388555
C21	H38	1.082024
C22	H39	1.090944
C22	H41	1.089711
C22	H40	1.090559

Solvation input


CPCM Dielectric	-0.02909181Eh
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	-1015.02386960	Eh
Nuclear Repulsion	1775.72602707	Eh
Electronic Energy	-2790.74989667	Eh
One Electron Energy	-4909.89950851	Eh
Two Electron Energy	2119.14961183	Eh
Potential Energy	-2025.66717892	Eh
Kinetic Energy	1010.64330931	Eh
Virial Ratio	2.00433443
Dispersion correction	-0.020104836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35615	5.46408	0.10794
y	6.86606	-6.93250	-0.06644
z	1.16197	-2.13386	-0.97188
μ [Debye]			2.49125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0238696	Eh
Final Single Point Energy	-1015.04397444
CPCM Dielectric	-0.02909181	Eh
Nuclear Repulsion	1775.72602707	Eh
Dispersion correction	-0.020104836	Eh

Report data

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