Fenoxycarb_CONF9_water

Title:	Fenoxycarb_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351144
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_CONF9_water
O	-3.077797	-2.069142	-0.693683
O	2.029745	-1.323820	1.239149
O	-1.612191	2.203893	0.742552
O	-1.340158	1.133087	-1.231188
N	-3.331051	1.139641	-0.120550
C	-4.166445	-1.214607	-0.374742
C	-4.054250	0.195494	-0.940018
C	-1.848300	-1.855256	-0.156274
C	0.753049	-1.494266	0.749137
C	-1.618898	-1.289687	1.092538
C	-0.766783	-2.274189	-0.928237
C	-0.315451	-1.091784	1.531772
C	0.528681	-2.108816	-0.474970
C	2.947464	-0.621966	0.504469
C	-2.033984	1.454928	-0.282413
C	2.603101	0.274585	-0.501044
C	4.282023	-0.822721	0.840367
C	-0.259372	2.673075	0.746014
C	3.607204	0.970246	-1.161833
C	5.271429	-0.119136	0.171565
C	4.941708	0.780920	-0.833940
C	-0.055181	3.879781	-0.139999
H	-5.029351	-1.694231	-0.836233
H	-4.359333	-1.184300	0.702126
H	-3.623861	0.170432	-1.940405
H	-5.071696	0.571724	-1.054112
H	-2.435144	-0.975974	1.729122
H	-0.945916	-2.731258	-1.893226
H	-0.137803	-0.628306	2.493975
H	1.358427	-2.442558	-1.085370
H	-3.745619	1.365654	0.771676
H	1.570206	0.438234	-0.779384
H	4.539311	-1.524858	1.623426
H	0.424840	1.866389	0.481195
H	-0.067376	2.930924	1.786539
H	3.333658	1.668640	-1.941944
H	6.307772	-0.280265	0.438389
H	5.715787	1.327044	-1.355927
H	-0.742467	4.685677	0.118753
H	0.959749	4.253080	0.001169
H	-0.176779	3.644193	-1.196474

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	1.358756
O1	C6	1.420249
O2	C9	1.378084
O2	C14	1.369146
O3	C18	1.431874
O3	C15	1.337689
O4	C15	1.218667
N5	H31	1.009463
N5	C15	1.344615
N5	C7	1.444285
C6	H23	1.089780
C6	H24	1.094426
C6	C7	1.523322
C7	H25	1.089329
C7	H26	1.090762
C8	C10	1.389973
C8	C11	1.393238
C9	C13	1.387966
C9	C12	1.384269
C10	C12	1.389628
C10	H27	1.081625
C11	H28	1.082684
C11	C13	1.382399
C12	H29	1.082684
C13	H30	1.082797
C14	C16	1.390484
C14	C17	1.390747
C16	H32	1.082186
C16	C19	1.388816
C17	H33	1.082763
C17	C20	1.386092
C18	H34	1.090421
C18	C22	1.510911
C18	H35	1.089055
C19	C21	1.387177
C19	H36	1.082199
C20	H37	1.082203
C20	C21	1.389193
C21	H38	1.081628
C22	H41	1.089232
C22	H40	1.090579
C22	H39	1.090313

Solvation input


CPCM Dielectric	-0.04121443Eh
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	-1015.01550805	Eh
Nuclear Repulsion	1836.28673149	Eh
Electronic Energy	-2851.30223954	Eh
One Electron Energy	-5031.87383544	Eh
Two Electron Energy	2180.57159590	Eh
Potential Energy	-2025.63586813	Eh
Kinetic Energy	1010.62036008	Eh
Virial Ratio	2.00434896
Dispersion correction	-0.022223032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37428	0.77975	-1.59453
y	11.07603	-10.07861	0.99742
z	-1.54225	2.48412	0.94188
μ [Debye]			5.34655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01550805	Eh
Final Single Point Energy	-1015.03773108
CPCM Dielectric	-0.04121443	Eh
Nuclear Repulsion	1836.28673149	Eh
Dispersion correction	-0.022223032	Eh

Report data

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