Fenoxycarb_CONF95_water

Title:	Fenoxycarb_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351139
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_CONF95_water
O	-2.501749	-1.325465	0.846477
O	2.497659	-0.526522	-1.329491
O	-3.306879	2.482987	1.129342
O	-2.228668	1.740765	-0.706205
N	-4.193465	0.812362	-0.022930
C	-3.652014	-1.591215	0.060939
C	-4.083801	-0.406453	-0.791559
C	-1.292375	-1.165004	0.252097
C	1.263011	-0.762338	-0.766270
C	-0.972550	-1.611104	-1.023770
C	-0.323990	-0.508931	1.011303
C	0.309929	-1.415651	-1.524907
C	0.945818	-0.303729	0.507093
C	3.627393	-0.848301	-0.624289
C	-3.160620	1.675243	0.074646
C	4.761462	-0.089128	-0.884185
C	3.675384	-1.901627	0.281526
C	-2.322543	3.507153	1.333315
C	5.948358	-0.386639	-0.231065
C	4.868255	-2.180199	0.934559
C	6.007933	-1.428079	0.685480
C	-2.546813	4.717224	0.457184
H	-3.525709	-2.475911	-0.569966
H	-4.433212	-1.824723	0.784706
H	-3.407269	-0.240959	-1.627012
H	-5.053990	-0.651225	-1.225622
H	-1.697935	-2.119257	-1.644776
H	-0.575213	-0.146800	2.000384
H	0.555468	-1.768266	-2.518556
H	1.679580	0.221240	1.105887
H	-4.839601	0.790575	0.753379
H	4.712450	0.727937	-1.592966
H	2.799737	-2.505566	0.481375
H	-1.319928	3.099175	1.198196
H	-2.427592	3.776282	2.383050
H	6.828911	0.208034	-0.436030
H	4.902098	-2.999229	1.641138
H	6.933222	-1.652047	1.198951
H	-1.824654	5.488354	0.727297
H	-2.412468	4.494352	-0.600451
H	-3.544093	5.133065	0.601110

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	1.357063
O1	C6	1.418028
O2	C9	1.377383
O2	C14	1.370091
O3	C15	1.336498
O3	C18	1.435074
O4	C15	1.217603
N5	C15	1.349390
N5	H31	1.010258
N5	C7	1.445104
C6	H24	1.090245
C6	H23	1.093929
C6	C7	1.522121
C7	H26	1.090684
C7	H25	1.087688
C8	C10	1.388931
C8	C11	1.394487
C9	C13	1.390103
C9	C12	1.382286
C10	C12	1.390717
C10	H27	1.081689
C11	C13	1.381574
C11	H28	1.082836
C12	H29	1.082573
C13	H30	1.082845
C14	C17	1.390072
C14	C16	1.389245
C16	C19	1.387011
C16	H32	1.082759
C17	H33	1.082331
C17	C20	1.388163
C18	H34	1.090844
C18	H35	1.088765
C18	C22	1.510687
C19	H36	1.082137
C19	C21	1.388597
C20	C21	1.388017
C20	H37	1.082224
C21	H38	1.081653
C22	H39	1.090466
C22	H40	1.089180
C22	H41	1.090049

Solvation input


CPCM Dielectric	-0.04296212Eh
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	-1015.01796771	Eh
Nuclear Repulsion	1748.42029747	Eh
Electronic Energy	-2763.43826518	Eh
One Electron Energy	-4856.51974481	Eh
Two Electron Energy	2093.08147963	Eh
Potential Energy	-2025.64424597	Eh
Kinetic Energy	1010.62627826	Eh
Virial Ratio	2.00434551
Dispersion correction	-0.018718267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.50483	4.90482	-1.60000
y	7.09764	-7.68096	-0.58332
z	2.58815	-1.64852	0.93963
μ [Debye]			4.94390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01796771	Eh
Final Single Point Energy	-1015.03668598
CPCM Dielectric	-0.04296212	Eh
Nuclear Repulsion	1748.42029747	Eh
Dispersion correction	-0.018718267	Eh

Report data

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