Fenoxycarb_CONF63_gas

Title:	Fenoxycarb_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351441
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_CONF63_gas
O	-2.426829	-2.062599	-0.517973
O	2.446950	0.475884	-0.168397
O	-2.851608	2.543916	-0.170525
O	-3.953166	1.364624	1.411729
N	-3.723950	0.587238	-0.706820
C	-3.570116	-1.715941	0.233449
C	-4.405018	-0.659502	-0.475818
C	-1.258331	-1.399208	-0.363754
C	1.250892	-0.186831	-0.232149
C	-0.320068	-1.590023	-1.378865
C	-0.922967	-0.593721	0.719199
C	0.921270	-0.986169	-1.319359
C	0.331521	-0.001535	0.782793
C	3.610766	-0.229302	-0.177177
C	-3.537905	1.490882	0.283286
C	3.700566	-1.566318	0.192193
C	4.752811	0.470586	-0.550843
C	-2.554232	3.586518	0.755323
C	4.938120	-2.194664	0.172933
C	5.980448	-0.169505	-0.558872
C	6.081687	-1.507326	-0.202599
C	-1.349098	3.270286	1.615601
H	-4.162186	-2.629011	0.322927
H	-3.327522	-1.396611	1.248609
H	-4.724894	-1.044074	-1.445148
H	-5.309252	-0.481955	0.109392
H	-0.578674	-2.215957	-2.223106
H	-1.616065	-0.403466	1.526631
H	1.632330	-1.135703	-2.122077
H	0.588066	0.621049	1.629774
H	-3.248860	0.730669	-1.581161
H	2.819987	-2.116700	0.496687
H	4.668108	1.512325	-0.831656
H	-3.426078	3.806362	1.374207
H	-2.357469	4.458124	0.131149
H	5.002540	-3.235701	0.461562
H	6.863803	0.382161	-0.853610
H	7.041124	-2.006645	-0.215362
H	-1.548072	2.438517	2.289780
H	-0.480354	3.027063	1.004039
H	-1.098657	4.139298	2.225299

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	1.352501
O1	C6	1.411351
O2	C14	1.360820
O2	C9	1.368872
O3	C18	1.425709
O3	C15	1.336349
O4	C15	1.209035
N5	H31	1.005363
N5	C7	1.439297
N5	C15	1.353327
C6	H24	1.091500
C6	H23	1.091902
C6	C7	1.521902
C7	H26	1.091619
C7	H25	1.090787
C8	C11	1.390707
C8	C10	1.395420
C9	C13	1.381913
C9	C12	1.389107
C10	C12	1.381702
C10	H27	1.082318
C11	C13	1.388693
C11	H28	1.080985
C12	H29	1.082739
C13	H30	1.082037
C14	C17	1.390588
C14	C16	1.390004
C16	C19	1.388067
C16	H32	1.082154
C17	C20	1.384512
C17	H33	1.082243
C18	H34	1.091542
C18	H35	1.089957
C18	C22	1.514077
C19	C21	1.386075
C19	H36	1.082227
C20	H37	1.082369
C20	C21	1.388144
C21	H38	1.081666
C22	H41	1.090704
C22	H39	1.089012
C22	H40	1.089900

Total SCF energy

	Value	Units
Total Energy	-1015.00185378	Eh
Nuclear Repulsion	1759.15378793	Eh
Electronic Energy	-2774.15564171	Eh
One Electron Energy	-4875.83710868	Eh
Two Electron Energy	2101.68146697	Eh
Potential Energy	-2025.68771481	Eh
Kinetic Energy	1010.68586104	Eh
Virial Ratio	2.00427036
Dispersion correction	-0.019818187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17875	2.97475	-0.20400
y	4.09155	-4.16195	-0.07040
z	3.54121	-4.07997	-0.53875
μ [Debye]			1.47518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00185378	Eh
Final Single Point Energy	-1015.02167196
Nuclear Repulsion	1759.15378793	Eh
Dispersion correction	-0.019818187	Eh

Report data

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