Fenoxycarb_CONF322_water

Title:	Fenoxycarb_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351189
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_CONF322_water
O	-1.798091	-0.208890	-0.154094
O	3.684505	-0.056212	0.339474
O	-4.557632	2.759790	0.547856
O	-4.537837	0.672928	1.412466
N	-4.304841	1.046760	-0.821760
C	-2.438585	-0.460252	-1.392036
C	-3.929361	-0.294387	-1.198365
C	-0.445411	-0.209091	-0.110787
C	2.322430	-0.160490	0.168259
C	0.373613	-0.466476	-1.206283
C	0.134737	0.068989	1.126122
C	1.755080	-0.431855	-1.065486
C	1.510597	0.084198	1.267133
C	4.509665	-1.031130	-0.155581
C	-4.462915	1.426640	0.458622
C	4.137886	-2.368641	-0.225693
C	5.779733	-0.629817	-0.550562
C	-4.926723	3.324165	1.812569
C	5.048829	-3.300396	-0.704318
C	6.681892	-1.574258	-1.017492
C	6.320392	-2.912110	-1.103343
C	-6.418052	3.251654	2.052594
H	-2.086578	0.238284	-2.158878
H	-2.230361	-1.476861	-1.742173
H	-4.414597	-0.546618	-2.141288
H	-4.303895	-0.998031	-0.456938
H	-0.037279	-0.689680	-2.181087
H	-0.499209	0.268232	1.980977
H	2.378165	-0.619204	-1.931020
H	1.953409	0.297925	2.231659
H	-4.170177	1.771519	-1.511563
H	3.153556	-2.689576	0.089842
H	6.057620	0.414824	-0.488129
H	-4.600781	4.361626	1.754693
H	-4.368938	2.850232	2.621694
H	4.757322	-4.341082	-0.759816
H	7.670431	-1.257420	-1.323296
H	7.023165	-3.645436	-1.475293
H	-6.972285	3.746611	1.254636
H	-6.772476	2.224282	2.134868
H	-6.656715	3.759532	2.987514

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	1.353373
O1	C6	1.416304
O2	C9	1.376749
O2	C14	1.369830
O3	C15	1.339486
O3	C18	1.433264
O4	C15	1.217996
N5	C15	1.344870
N5	C7	1.442738
N5	H31	1.009573
C6	H23	1.095403
C6	H24	1.095193
C6	C7	1.512426
C7	H25	1.090036
C7	H26	1.088625
C8	C10	1.391819
C8	C11	1.394218
C9	C13	1.387973
C9	C12	1.384793
C10	C12	1.389055
C10	H27	1.081155
C11	C13	1.383151
C11	H28	1.082757
C12	H29	1.082813
C13	H30	1.082623
C14	C17	1.389293
C14	C16	1.389990
C16	H32	1.082343
C16	C19	1.388188
C17	H33	1.082771
C17	C20	1.387041
C18	C22	1.512261
C18	H35	1.091064
C18	H34	1.088996
C19	H36	1.082166
C19	C21	1.388114
C20	H37	1.082179
C20	C21	1.388489
C21	H38	1.081667
C22	H41	1.090402
C22	H40	1.089898
C22	H39	1.090364

Solvation input


CPCM Dielectric	-0.04280218Eh
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	-1015.02094904	Eh
Nuclear Repulsion	1658.94910438	Eh
Electronic Energy	-2673.97005342	Eh
One Electron Energy	-4676.80116265	Eh
Two Electron Energy	2002.83110923	Eh
Potential Energy	-2025.64133900	Eh
Kinetic Energy	1010.62038996	Eh
Virial Ratio	2.00435431
Dispersion correction	-0.016090418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.48109	13.11860	-0.36250
y	3.44877	-3.21887	0.22990
z	-0.99024	-1.19630	-2.18654
μ [Debye]			5.66383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02094904	Eh
Final Single Point Energy	-1015.03703946
CPCM Dielectric	-0.04280218	Eh
Nuclear Repulsion	1658.94910438	Eh
Dispersion correction	-0.016090418	Eh

Report data

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