Fenoxycarb_CONF65_water

Title:	Fenoxycarb_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351159
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_CONF65_water
O	-2.447505	-1.588059	0.100318
O	2.741727	0.248901	0.244023
O	-3.941529	1.958730	1.280338
O	-2.169128	1.825866	-0.107161
N	-4.098119	0.690694	-0.526124
C	-3.249279	-1.568175	-1.068598
C	-3.569990	-0.163936	-1.562320
C	-1.157099	-1.172594	0.050836
C	1.471030	-0.278778	0.164353
C	-0.572618	-0.855241	1.274383
C	-0.409158	-1.053663	-1.116624
C	0.739402	-0.419844	1.332973
C	0.901518	-0.600490	-1.056808
C	3.806702	-0.486534	-0.199369
C	-3.305822	1.508694	0.193984
C	3.792424	-1.873702	-0.281170
C	4.950650	0.228575	-0.536094
C	-3.260550	2.912267	2.108252
C	4.934659	-2.537973	-0.709436
C	6.084226	-0.450233	-0.954435
C	6.082427	-1.836195	-1.048700
C	-3.288653	4.310086	1.535115
H	-2.806500	-2.151517	-1.881594
H	-4.171463	-2.072495	-0.779170
H	-2.702533	0.315621	-2.010709
H	-4.309145	-0.262904	-2.358307
H	-1.152151	-0.945110	2.184398
H	-0.828525	-1.294367	-2.084168
H	1.184956	-0.170924	2.287622
H	1.469136	-0.493122	-1.972784
H	-4.977815	0.413234	-0.115136
H	2.910423	-2.440222	-0.012211
H	4.949328	1.309095	-0.467349
H	-2.238951	2.582495	2.302806
H	-3.800164	2.881176	3.052983
H	4.921229	-3.618148	-0.772481
H	6.971178	0.112008	-1.215746
H	6.966436	-2.362865	-1.381794
H	-2.729674	4.390251	0.604020
H	-4.309699	4.647933	1.357919
H	-2.833796	4.994207	2.252350

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	1.356542
O1	C6	1.417604
O2	C14	1.368076
O2	C9	1.378210
O3	C15	1.336720
O3	C18	1.434715
O4	C15	1.217933
N5	C15	1.347373
N5	H31	1.009832
N5	C7	1.443265
C6	H24	1.090197
C6	H23	1.094214
C6	C7	1.522663
C7	H26	1.090752
C7	H25	1.087892
C8	C10	1.392623
C8	C11	1.391590
C9	C12	1.385948
C9	C13	1.385307
C10	H27	1.082618
C10	C12	1.383618
C11	C13	1.388098
C11	H28	1.081642
C12	H29	1.082513
C13	H30	1.082927
C14	C17	1.390461
C14	C16	1.389651
C16	C19	1.389017
C16	H32	1.082224
C17	C20	1.385924
C17	H33	1.082705
C18	C22	1.511017
C18	H35	1.088424
C18	H34	1.090993
C19	H36	1.082097
C19	C21	1.387431
C20	H37	1.082166
C20	C21	1.389165
C21	H38	1.081575
C22	H41	1.090570
C22	H39	1.088954
C22	H40	1.089988

Solvation input


CPCM Dielectric	-0.04346029Eh
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	-1015.01828843	Eh
Nuclear Repulsion	1742.60849096	Eh
Electronic Energy	-2757.62677940	Eh
One Electron Energy	-4844.99901324	Eh
Two Electron Energy	2087.37223384	Eh
Potential Energy	-2025.64917898	Eh
Kinetic Energy	1010.63089055	Eh
Virial Ratio	2.00434125
Dispersion correction	-0.018558580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70005	5.90253	-1.79752
y	5.36047	-6.27249	-0.91202
z	-0.53483	-0.03231	-0.56714
μ [Debye]			5.32231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01828843	Eh
Final Single Point Energy	-1015.03684701
CPCM Dielectric	-0.04346029	Eh
Nuclear Repulsion	1742.60849096	Eh
Dispersion correction	-0.018558580	Eh

Report data

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