Fenoxycarb_CONF67_gas

Title:	Fenoxycarb_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351439
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_gas
O	-2.473537	-2.136196	-0.261901
O	2.388796	0.427646	0.082128
O	-2.684669	2.327998	0.939996
O	-3.953546	1.749973	-0.838623
N	-3.631748	0.333078	0.903116
C	-3.648671	-1.528940	-0.754016
C	-4.379821	-0.758034	0.335144
C	-1.302231	-1.457361	-0.229187
C	1.206566	-0.250076	-0.035175
C	-0.354910	-1.924219	0.680960
C	-0.973392	-0.383159	-1.049055
C	0.887032	-1.325636	0.783908
C	0.278617	0.207408	-0.952847
C	3.568886	-0.251108	0.077158
C	-3.458840	1.497541	0.235071
C	3.760900	-1.435031	-0.625282
C	4.619917	0.322334	0.782189
C	-2.399395	3.604248	0.372283
C	5.009528	-2.039019	-0.609767
C	5.862646	-0.289008	0.781775
C	6.065039	-1.474274	0.089625
C	-1.278641	3.552158	-0.643043
H	-3.463604	-0.887083	-1.617210
H	-4.288253	-2.344511	-1.097324
H	-5.319261	-0.383975	-0.076632
H	-4.637541	-1.438289	1.147987
H	-0.606239	-2.761529	1.319023
H	-1.671353	0.018717	-1.770054
H	1.601432	-1.693337	1.509474
H	0.528497	1.042449	-1.594001
H	-3.082740	0.171112	1.729171
H	2.949108	-1.882530	-1.183538
H	4.455795	1.245263	1.322678
H	-2.112713	4.223272	1.222257
H	-3.300574	4.033818	-0.068353
H	5.155371	-2.960251	-1.158480
H	6.676355	0.163512	1.333145
H	7.034871	-1.952631	0.094855
H	-0.378541	3.111612	-0.215285
H	-1.565730	2.980438	-1.524000
H	-1.035204	4.564472	-0.967843

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	1.354195
O1	C6	1.411339
O2	C14	1.361376
O2	C9	1.367748
O3	C18	1.425655
O3	C15	1.336383
O4	C15	1.208832
N5	C15	1.353571
N5	C7	1.439698
N5	H31	1.004992
C6	H23	1.091483
C6	H24	1.091825
C6	C7	1.521560
C7	H25	1.091800
C7	H26	1.090816
C8	C11	1.390765
C8	C10	1.394181
C9	C13	1.382933
C9	C12	1.389183
C10	C12	1.382505
C10	H27	1.082302
C11	C13	1.387643
C11	H28	1.080969
C12	H29	1.082598
C13	H30	1.082041
C14	C17	1.389450
C14	C16	1.389951
C16	C19	1.387124
C16	H32	1.082087
C17	C20	1.384960
C17	H33	1.082064
C18	H35	1.091244
C18	H34	1.089878
C18	C22	1.513172
C19	C21	1.386431
C19	H36	1.082139
C20	H37	1.082084
C20	C21	1.387404
C21	H38	1.081400
C22	H41	1.090659
C22	H40	1.088747
C22	H39	1.089604

Total SCF energy

	Value	Units
Total Energy	-1015.00140026	Eh
Nuclear Repulsion	1765.24824572	Eh
Electronic Energy	-2780.24964598	Eh
One Electron Energy	-4888.05427671	Eh
Two Electron Energy	2107.80463073	Eh
Potential Energy	-2025.69981804	Eh
Kinetic Energy	1010.69841778	Eh
Virial Ratio	2.00425743
Dispersion correction	-0.020027730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00192	2.95324	-0.04869
y	4.92498	-5.16822	-0.24324
z	-1.53078	2.06668	0.53590
μ [Debye]			1.50099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00140026	Eh
Final Single Point Energy	-1015.02142799
Nuclear Repulsion	1765.24824572	Eh
Dispersion correction	-0.020027730	Eh

Report data

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