Fenoxycarb_CONF241_water

Title:	Fenoxycarb_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351227
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_CONF241_water
O	-3.021140	-1.435357	-0.546986
O	2.412970	-2.027398	0.154698
O	-1.952188	2.736034	0.469834
O	-2.739680	1.631084	-1.335997
N	-3.605016	1.301573	0.743048
C	-3.951597	-1.159015	0.491664
C	-4.521632	0.241624	0.397446
C	-1.691658	-1.522086	-0.303291
C	1.060823	-1.811340	-0.007352
C	-1.039371	-0.945713	0.783977
C	-0.949063	-2.240478	-1.238871
C	0.333244	-1.095863	0.929446
C	0.421662	-2.375506	-1.099844
C	3.252808	-0.946118	0.203179
C	-2.758103	1.859324	-0.139057
C	2.995379	0.232509	-0.486112
C	4.416350	-1.089041	0.948751
C	-0.944295	3.390817	-0.311027
C	3.909552	1.274616	-0.411863
C	5.324760	-0.042577	1.004886
C	5.074961	1.145863	0.330923
C	0.271721	2.519569	-0.523130
H	-4.773954	-1.866259	0.364089
H	-3.521079	-1.342086	1.479206
H	-4.922460	0.417224	-0.600382
H	-5.367489	0.295960	1.082992
H	-1.574786	-0.377607	1.531923
H	-1.450953	-2.692341	-2.085035
H	0.827129	-0.650037	1.783931
H	0.987511	-2.935267	-1.833560
H	-3.439720	1.468484	1.724112
H	2.099050	0.343267	-1.082684
H	4.607201	-2.013392	1.479393
H	-0.681029	4.273156	0.270677
H	-1.359653	3.735685	-1.258881
H	3.705295	2.192857	-0.947466
H	6.229382	-0.157246	1.587698
H	5.782192	1.962671	0.383219
H	0.698984	2.196556	0.426452
H	0.048117	1.637228	-1.122860
H	1.034048	3.094325	-1.050999

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	1.354412
O1	C6	1.421587
O2	C9	1.378856
O2	C14	1.369980
O3	C15	1.337486
O3	C18	1.433294
O4	C15	1.218646
N5	C15	1.344045
N5	H31	1.008796
N5	C7	1.443301
C6	C7	1.515126
C6	H24	1.092749
C6	H23	1.092127
C7	H26	1.090138
C7	H25	1.089568
C8	C11	1.393860
C8	C10	1.392780
C9	C12	1.385232
C9	C13	1.385767
C10	H27	1.081128
C10	C12	1.388445
C11	H28	1.082621
C11	C13	1.384358
C12	H29	1.082972
C13	H30	1.082523
C14	C17	1.389293
C14	C16	1.389444
C16	C19	1.388241
C16	H32	1.082391
C17	C20	1.386884
C17	H33	1.082788
C18	H35	1.090818
C18	H34	1.089133
C18	C22	1.510879
C19	C21	1.387979
C19	H36	1.082478
C20	C21	1.388890
C20	H37	1.082201
C21	H38	1.081705
C22	H40	1.090046
C22	H41	1.090932
C22	H39	1.090228

Solvation input


CPCM Dielectric	-0.04480410Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01792671	Eh
Nuclear Repulsion	1801.14527326	Eh
Electronic Energy	-2816.16319997	Eh
One Electron Energy	-4961.23210657	Eh
Two Electron Energy	2145.06890659	Eh
Potential Energy	-2025.64447681	Eh
Kinetic Energy	1010.62655010	Eh
Virial Ratio	2.00434520
Dispersion correction	-0.021431676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99838	0.35556	-0.64282
y	8.32433	-7.60574	0.71859
z	2.02910	0.06410	2.09320
μ [Debye]			5.85777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01792671	Eh
Final Single Point Energy	-1015.03935839
CPCM Dielectric	-0.0448041	Eh
Nuclear Repulsion	1801.14527326	Eh
Dispersion correction	-0.021431676	Eh

Report data

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