Fenoxycarb_CONF11_gas

Title:	Fenoxycarb_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351507
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_CONF11_gas
O	-3.253445	-1.770529	0.114902
O	2.159929	-1.666325	-0.884759
O	-0.804777	1.870169	0.109086
O	-2.753886	1.694972	-1.012577
N	-2.538995	0.960430	1.132082
C	-3.760593	-1.192069	1.295672
C	-3.827486	0.328067	1.233034
C	-1.909045	-1.754767	-0.086335
C	0.819323	-1.697831	-0.606695
C	-1.004253	-2.222513	0.862507
C	-1.440039	-1.299649	-1.312189
C	0.356177	-2.190917	0.603970
C	-0.078780	-1.266769	-1.568618
C	2.959277	-0.801317	-0.203491
C	-2.091933	1.521868	-0.019725
C	2.477261	0.239989	0.581767
C	4.330027	-0.992012	-0.345236
C	-0.183134	2.487578	-1.019019
C	3.378093	1.080256	1.222911
C	5.212799	-0.142740	0.298597
C	4.744634	0.897536	1.090274
C	-0.515730	3.959856	-1.131063
H	-4.772576	-1.582918	1.417323
H	-3.193593	-1.508088	2.179831
H	-4.422615	0.638993	0.376018
H	-4.347009	0.681586	2.129633
H	-1.351050	-2.630827	1.803348
H	-2.145605	-0.945188	-2.050989
H	1.057217	-2.555125	1.344178
H	0.288555	-0.897941	-2.517472
H	-1.863758	0.794465	1.859474
H	1.414432	0.406212	0.696579
H	4.691757	-1.805110	-0.960887
H	-0.453290	1.957129	-1.933408
H	0.884922	2.345114	-0.855016
H	2.996244	1.889175	1.832340
H	6.277263	-0.299356	0.182590
H	5.437466	1.556122	1.596072
H	-0.259046	4.495170	-0.216892
H	0.060399	4.400253	-1.945733
H	-1.570831	4.117856	-1.345773

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	1.359469
O1	C6	1.409267
O2	C9	1.369502
O2	C14	1.360633
O3	C15	1.339655
O3	C18	1.428375
O4	C15	1.205779
N5	C15	1.357106
N5	H31	1.006275
N5	C7	1.438848
C6	C7	1.522896
C6	H24	1.096856
C6	H23	1.091637
C7	H25	1.088729
C7	H26	1.094883
C8	C11	1.389179
C8	C10	1.392026
C9	C13	1.384810
C9	C12	1.386848
C10	H27	1.082668
C10	C12	1.385139
C11	H28	1.081338
C11	C13	1.385591
C12	H29	1.082595
C13	H30	1.082263
C14	C17	1.391191
C14	C16	1.390427
C16	H32	1.081858
C16	C19	1.388745
C17	C20	1.383861
C17	H33	1.082129
C18	H35	1.089925
C18	C22	1.513531
C18	H34	1.091086
C19	C21	1.385068
C19	H36	1.082387
C20	C21	1.388562
C20	H37	1.082160
C21	H38	1.081473
C22	H39	1.090026
C22	H41	1.088257
C22	H40	1.090670

Total SCF energy

	Value	Units
Total Energy	-1014.99875178	Eh
Nuclear Repulsion	1840.73248762	Eh
Electronic Energy	-2855.73123940	Eh
One Electron Energy	-5038.95762201	Eh
Two Electron Energy	2183.22638261	Eh
Potential Energy	-2025.69239610	Eh
Kinetic Energy	1010.69364432	Eh
Virial Ratio	2.00425956
Dispersion correction	-0.022288768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41947	1.49282	0.07335
y	10.97047	-10.74244	0.22802
z	3.14460	-1.90028	1.24432
μ [Debye]			3.22088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99875178	Eh
Final Single Point Energy	-1015.02104055
Nuclear Repulsion	1840.73248762	Eh
Dispersion correction	-0.022288768	Eh

Report data

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