Fenoxycarb_CONF67_octanol

Title:	Fenoxycarb_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351304
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_CONF67_octanol
O	-2.490386	-2.129788	-0.274004
O	2.413976	0.371378	-0.028099
O	-2.651917	2.319619	0.949671
O	-4.031910	1.816031	-0.765716
N	-3.630808	0.341276	0.910041
C	-3.674255	-1.513560	-0.753940
C	-4.390594	-0.747333	0.344977
C	-1.309279	-1.466067	-0.261048
C	1.223059	-0.301909	-0.117816
C	-0.347361	-1.956111	0.622101
C	-0.984633	-0.387753	-1.078503
C	0.907919	-1.378775	0.701224
C	0.279903	0.181475	-1.008238
C	3.600542	-0.298022	0.038907
C	-3.476092	1.515590	0.273776
C	3.823887	-1.518914	-0.587353
C	4.626472	0.335205	0.731034
C	-2.404645	3.629810	0.426811
C	5.081869	-2.101343	-0.506671
C	5.879566	-0.254315	0.793883
C	6.114110	-1.477280	0.179623
C	-1.360297	3.633064	-0.665399
H	-3.489334	-0.880942	-1.623608
H	-4.321895	-2.325564	-1.088441
H	-5.337404	-0.378578	-0.053492
H	-4.638306	-1.427432	1.159692
H	-0.592570	-2.793537	1.263622
H	-1.690816	0.028180	-1.783916
H	1.627528	-1.767606	1.411147
H	0.524545	1.018398	-1.650195
H	-3.069537	0.159804	1.727167
H	3.035615	-2.015352	-1.138965
H	4.440490	1.287556	1.212190
H	-2.054036	4.202418	1.284979
H	-3.335383	4.086724	0.086183
H	5.253706	-3.052121	-0.994939
H	6.674406	0.245692	1.332512
H	7.091519	-1.938273	0.233956
H	-0.424796	3.190029	-0.322675
H	-1.693458	3.104303	-1.557882
H	-1.151192	4.664862	-0.952272

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	1.354883
O1	C6	1.418316
O2	C9	1.371002
O2	C14	1.364011
O3	C18	1.432175
O3	C15	1.335126
O4	C15	1.216446
N5	C15	1.344538
N5	C7	1.442790
N5	H31	1.007796
C6	H23	1.091203
C6	H24	1.091182
C6	C7	1.519166
C7	H25	1.091424
C7	H26	1.089797
C8	C11	1.391542
C8	C10	1.394769
C9	C13	1.384216
C9	C12	1.389165
C10	C12	1.383946
C10	H27	1.083032
C11	C13	1.388528
C11	H28	1.081343
C12	H29	1.083059
C13	H30	1.082774
C14	C17	1.390161
C14	C16	1.390202
C16	C19	1.388615
C16	H32	1.082635
C17	C20	1.386264
C17	H33	1.083085
C18	H35	1.091362
C18	H34	1.089614
C18	C22	1.511157
C19	C21	1.387795
C19	H36	1.082549
C20	H37	1.082543
C20	C21	1.388513
C21	H38	1.082033
C22	H41	1.091159
C22	H40	1.089546
C22	H39	1.090368

Solvation input


CPCM Dielectric	-0.02904034Eh
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	-1015.02471066	Eh
Nuclear Repulsion	1756.95149501	Eh
Electronic Energy	-2771.97620567	Eh
One Electron Energy	-4872.23925213	Eh
Two Electron Energy	2100.26304646	Eh
Potential Energy	-2025.65918810	Eh
Kinetic Energy	1010.63447744	Eh
Virial Ratio	2.00434404
Dispersion correction	-0.019700825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13793	3.19081	0.05288
y	5.17382	-5.62860	-0.45477
z	-1.30123	2.09420	0.79297
μ [Debye]			2.32740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02471066	Eh
Final Single Point Energy	-1015.04441149
CPCM Dielectric	-0.02904034	Eh
Nuclear Repulsion	1756.95149501	Eh
Dispersion correction	-0.019700825	Eh

Report data

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