Fenoxycarb_CONF320_water

Title:	Fenoxycarb_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351190
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_CONF320_water
O	-2.141253	-0.515575	0.210244
O	2.938029	-2.617415	-0.156979
O	-3.492001	3.306771	-0.300665
O	-3.840193	1.963439	1.480238
N	-4.235088	1.257937	-0.648725
C	-3.186454	-0.974465	-0.628674
C	-4.418814	-0.142576	-0.351891
C	-0.908121	-1.052666	0.059706
C	1.691848	-2.037576	-0.096081
C	0.097821	-0.530722	0.874126
C	-0.598712	-2.072871	-0.832937
C	1.387561	-1.023357	0.805728
C	0.703433	-2.553463	-0.913042
C	4.065281	-1.840947	-0.180104
C	-3.845586	2.153078	0.276771
C	4.110270	-0.586350	-0.776619
C	5.206817	-2.395730	0.385007
C	-3.230238	4.436282	0.542240
C	5.310351	0.112164	-0.791702
C	6.399990	-1.690088	0.352497
C	6.457582	-0.430630	-0.229624
C	-4.501933	5.136444	0.960343
H	-2.904203	-0.880381	-1.683130
H	-3.412205	-2.028423	-0.434022
H	-5.225582	-0.532326	-0.972991
H	-4.739019	-0.255936	0.682421
H	-0.138827	0.260769	1.574078
H	-1.347712	-2.510379	-1.478260
H	2.147705	-0.614879	1.459594
H	0.937394	-3.346398	-1.611896
H	-4.112415	1.505256	-1.619861
H	3.228500	-0.152284	-1.230234
H	5.158386	-3.375815	0.842529
H	-2.615213	5.095861	-0.067930
H	-2.635180	4.139621	1.406570
H	5.344429	1.089607	-1.254915
H	7.286467	-2.127582	0.792786
H	7.387935	0.120855	-0.247635
H	-4.248067	6.028610	1.533572
H	-5.082826	5.453204	0.093826
H	-5.131188	4.506499	1.588721

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	1.353419
O1	C6	1.416619
O2	C9	1.375823
O2	C14	1.368990
O3	C18	1.433459
O3	C15	1.337708
O4	C15	1.218329
N5	H31	1.009614
N5	C7	1.443365
N5	C15	1.345188
C6	H24	1.095299
C6	C7	1.512402
C6	H23	1.095625
C7	H26	1.088661
C7	H25	1.090204
C8	C11	1.390454
C8	C10	1.395573
C9	C12	1.390860
C9	C13	1.382219
C10	C12	1.382316
C10	H27	1.082771
C11	C13	1.390312
C11	H28	1.081136
C12	H29	1.082688
C13	H30	1.082534
C14	C17	1.389330
C14	C16	1.389916
C16	C19	1.388648
C16	H32	1.082450
C17	C20	1.386596
C17	H33	1.082700
C18	H35	1.090490
C18	C22	1.510710
C18	H34	1.088856
C19	H36	1.082184
C19	C21	1.388055
C20	H37	1.082172
C20	C21	1.388674
C21	H38	1.081673
C22	H39	1.090413
C22	H41	1.089794
C22	H40	1.090241

Solvation input


CPCM Dielectric	-0.04278915Eh
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	-1015.02090987	Eh
Nuclear Repulsion	1666.83599045	Eh
Electronic Energy	-2681.85690032	Eh
One Electron Energy	-4692.58874110	Eh
Two Electron Energy	2010.73184078	Eh
Potential Energy	-2025.64245444	Eh
Kinetic Energy	1010.62154457	Eh
Virial Ratio	2.00435313
Dispersion correction	-0.016070075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77470	9.21301	-0.56169
y	11.74986	-11.41917	0.33069
z	-0.77929	-1.14411	-1.92341
μ [Debye]			5.16200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02090987	Eh
Final Single Point Energy	-1015.03697995
CPCM Dielectric	-0.04278915	Eh
Nuclear Repulsion	1666.83599045	Eh
Dispersion correction	-0.016070075	Eh

Report data

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