Fenoxycarb_CONF323_gas

Title:	Fenoxycarb_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351449
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_CONF323_gas
O	-1.837353	-0.949967	-0.483975
O	3.307095	-2.473407	0.719934
O	-5.124105	3.613235	-0.013447
O	-4.604768	1.946618	1.421043
N	-4.280262	1.734293	-0.814855
C	-2.270547	0.386224	-0.403360
C	-3.749276	0.396695	-0.761382
C	-0.557135	-1.244249	-0.178265
C	2.046780	-2.044874	0.399689
C	0.397092	-0.306218	0.203203
C	-0.195095	-2.587222	-0.261123
C	1.693020	-0.710212	0.494134
C	1.098770	-2.983694	0.018886
C	4.371032	-1.957692	0.044262
C	-4.664280	2.396331	0.303106
C	5.582548	-1.909972	0.722958
C	4.290455	-1.525980	-1.274709
C	-5.538491	4.452476	1.063230
C	6.710730	-1.427658	0.080173
C	5.428211	-1.041974	-1.902937
C	6.640906	-0.985509	-1.233345
C	-4.371832	5.141078	1.738108
H	-2.134591	0.789233	0.606490
H	-1.712868	1.024959	-1.100967
H	-3.893837	-0.067858	-1.737687
H	-4.308373	-0.194608	-0.035579
H	0.152986	0.743622	0.288865
H	-0.939042	-3.316864	-0.552660
H	2.426570	0.026214	0.796845
H	1.376148	-4.027352	-0.049957
H	-4.354961	2.199891	-1.701873
H	5.631017	-2.251848	1.748575
H	3.352107	-1.568217	-1.811932
H	-6.121884	3.881352	1.787392
H	-6.200289	5.185002	0.601249
H	7.650613	-1.391418	0.615336
H	5.360679	-0.707597	-2.930046
H	7.522540	-0.603822	-1.730030
H	-4.744800	5.846776	2.481349
H	-3.729000	4.428331	2.252087
H	-3.772339	5.701590	1.020516

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	1.348710
O1	C6	1.406969
O2	C14	1.361784
O2	C9	1.369157
O3	C18	1.426630
O3	C15	1.338843
O4	C15	1.206469
N5	H31	1.004571
N5	C7	1.440130
N5	C15	1.354844
C6	H23	1.095763
C6	C7	1.521489
C6	H24	1.098018
C7	H25	1.090816
C7	H26	1.090421
C8	C10	1.391391
C8	C11	1.393383
C9	C13	1.387486
C9	C12	1.383976
C10	H27	1.081245
C10	C12	1.388266
C11	C13	1.381912
C11	H28	1.082048
C12	H29	1.082614
C13	H30	1.082081
C14	C16	1.389488
C14	C17	1.390163
C16	C19	1.385133
C16	H32	1.082182
C17	H33	1.082076
C17	C20	1.386875
C18	C22	1.513515
C18	H34	1.091302
C18	H35	1.089953
C19	C21	1.387696
C19	H36	1.082170
C20	C21	1.386424
C20	H37	1.082276
C21	H38	1.081508
C22	H40	1.088768
C22	H39	1.090652
C22	H41	1.090185

Total SCF energy

	Value	Units
Total Energy	-1015.00356899	Eh
Nuclear Repulsion	1628.24826670	Eh
Electronic Energy	-2643.25183568	Eh
One Electron Energy	-4613.92859960	Eh
Two Electron Energy	1970.67676392	Eh
Potential Energy	-2025.69489072	Eh
Kinetic Energy	1010.69132174	Eh
Virial Ratio	2.00426663
Dispersion correction	-0.015747387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21423	7.85821	-0.35602
y	14.60172	-13.51896	1.08276
z	0.29318	-1.28660	-0.99342
μ [Debye]			3.84309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00356899	Eh
Final Single Point Energy	-1015.01931637
Nuclear Repulsion	1628.2482667	Eh
Dispersion correction	-0.015747387	Eh

Report data

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