Fenoxycarb_CONF133_gas

Title:	Fenoxycarb_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351494
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_CONF133_gas
O	-2.102368	-1.741583	-0.022455
O	3.116726	-0.827342	-1.506079
O	-4.875921	3.044488	1.033491
O	-2.784426	2.561656	0.330369
N	-4.036915	1.042369	1.456381
C	-3.070059	-0.724062	0.051778
C	-3.050457	-0.007285	1.401860
C	-0.829089	-1.433440	-0.361576
C	1.829548	-1.041914	-1.088278
C	0.027891	-2.521552	-0.527088
C	-0.342207	-0.145914	-0.558438
C	1.345721	-2.330236	-0.890024
C	0.989062	0.040345	-0.915663
C	4.150072	-1.217754	-0.712713
C	-3.811605	2.248983	0.886369
C	4.034494	-1.401577	0.660395
C	5.376568	-1.402730	-1.341426
C	-4.791897	4.357250	0.477266
C	5.153276	-1.772026	1.393468
C	6.483570	-1.768540	-0.594850
C	6.379886	-1.959186	0.776151
C	-5.065117	4.375765	-1.011741
H	-2.961088	-0.001459	-0.763065
H	-4.034865	-1.217203	-0.081805
H	-3.262542	-0.720311	2.199044
H	-2.063769	0.409435	1.607022
H	-0.357156	-3.522051	-0.379369
H	-0.965668	0.729834	-0.431376
H	1.997446	-3.183713	-1.027574
H	1.367350	1.042674	-1.067563
H	-4.933856	0.862755	1.872473
H	3.086151	-1.253410	1.159882
H	5.451480	-1.256022	-2.410987
H	-3.819417	4.800089	0.697846
H	-5.550271	4.928640	1.011887
H	5.058002	-1.911281	2.462475
H	7.434256	-1.911073	-1.091958
H	7.245900	-2.249208	1.355488
H	-5.087651	5.407746	-1.363706
H	-4.290354	3.852155	-1.568904
H	-6.030536	3.925678	-1.243789

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	1.353216
O1	C6	1.406160
O2	C9	1.370192
O2	C14	1.360020
O3	C15	1.336878
O3	C18	1.428212
O4	C15	1.209131
N5	C15	1.353365
N5	C7	1.441473
N5	H31	1.004936
C6	C7	1.528684
C6	H23	1.094531
C6	H24	1.091734
C7	H25	1.090362
C7	H26	1.090550
C8	C10	1.394918
C8	C11	1.390515
C9	C13	1.381122
C9	C12	1.390384
C10	H27	1.082165
C10	C12	1.380217
C11	C13	1.390892
C11	H28	1.082489
C12	H29	1.082630
C13	H30	1.082053
C14	C17	1.390607
C14	C16	1.390171
C16	H32	1.082033
C16	C19	1.387913
C17	H33	1.082172
C17	C20	1.384430
C18	H34	1.091091
C18	H35	1.089696
C18	C22	1.513979
C19	C21	1.385886
C19	H36	1.082241
C20	H37	1.082237
C20	C21	1.388071
C21	H38	1.081538
C22	H40	1.088511
C22	H39	1.090583
C22	H41	1.090164

Total SCF energy

	Value	Units
Total Energy	-1015.00377959	Eh
Nuclear Repulsion	1666.86128379	Eh
Electronic Energy	-2681.86506338	Eh
One Electron Energy	-4691.40288725	Eh
Two Electron Energy	2009.53782387	Eh
Potential Energy	-2025.68217288	Eh
Kinetic Energy	1010.67839329	Eh
Virial Ratio	2.00427969
Dispersion correction	-0.016866209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30238	9.84991	-1.45247
y	8.75007	-8.57777	0.17230
z	1.45198	-0.76650	0.68548
μ [Debye]			4.10582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00377959	Eh
Final Single Point Energy	-1015.0206458
Nuclear Repulsion	1666.86128379	Eh
Dispersion correction	-0.016866209	Eh

Report data

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