Fenoxycarb_CONF2_octanol

Title:	Fenoxycarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351386
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_CONF2_octanol
O	-3.213445	-1.590957	0.259453
O	2.240050	-1.580980	0.988101
O	-2.340814	2.536816	0.482838
O	-1.101650	1.483495	-1.079434
N	-3.308471	1.012905	-0.785406
C	-3.823019	-1.387469	-1.001873
C	-3.382374	-0.101229	-1.694338
C	-1.863000	-1.598072	0.359625
C	0.886811	-1.571475	0.753726
C	-1.009077	-2.049532	-0.642771
C	-1.328889	-1.146274	1.562668
C	0.363526	-2.036332	-0.442785
C	0.041536	-1.132038	1.759775
C	3.059872	-0.794198	0.234081
C	-2.159397	1.655092	-0.503937
C	2.610092	0.274888	-0.532940
C	4.416723	-1.097883	0.287945
C	-1.227992	3.347073	0.880176
C	3.530031	1.026130	-1.253743
C	5.320569	-0.334365	-0.432550
C	4.884099	0.729046	-1.212862
C	-0.293529	2.631930	1.827892
H	-3.665137	-2.234041	-1.678731
H	-4.891086	-1.349386	-0.784187
H	-2.412976	-0.218700	-2.173043
H	-4.099047	0.100135	-2.495010
H	-1.394672	-2.422616	-1.582878
H	-1.991507	-0.794340	2.343568
H	1.020364	-2.391574	-1.227459
H	0.451310	-0.769433	2.694103
H	-4.125154	1.235552	-0.235884
H	1.559657	0.530933	-0.582689
H	4.756821	-1.930192	0.891813
H	-1.682141	4.205215	1.374988
H	-0.693254	3.718008	0.004022
H	3.174238	1.854944	-1.852528
H	6.374042	-0.579407	-0.387158
H	5.591716	1.318291	-1.780953
H	0.450840	3.341390	2.193330
H	-0.828110	2.239680	2.694183
H	0.241065	1.813636	1.347294

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	1.354174
O1	C6	1.415603
O2	C9	1.373418
O2	C14	1.363701
O3	C18	1.432748
O3	C15	1.335692
O4	C15	1.216335
N5	C7	1.439762
N5	H31	1.009216
N5	C15	1.346105
C6	C7	1.525808
C6	H23	1.095330
C6	H24	1.090690
C7	H26	1.093272
C7	H25	1.087516
C8	C10	1.392048
C8	C11	1.391657
C9	C13	1.385543
C9	C12	1.386203
C10	H27	1.082440
C10	C12	1.387158
C11	H28	1.082924
C11	C13	1.384600
C12	H29	1.083211
C13	H30	1.082758
C14	C17	1.391463
C14	C16	1.390528
C16	H32	1.082334
C16	C19	1.389320
C17	C20	1.385283
C17	H33	1.083080
C18	H35	1.091413
C18	H34	1.089724
C18	C22	1.510899
C19	C21	1.386878
C19	H36	1.082619
C20	C21	1.389329
C20	H37	1.082549
C21	H38	1.081970
C22	H39	1.091313
C22	H41	1.089206
C22	H40	1.090916

Solvation input


CPCM Dielectric	-0.03181894Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02345847	Eh
Nuclear Repulsion	1827.34047507	Eh
Electronic Energy	-2842.36393354	Eh
One Electron Energy	-5013.94159795	Eh
Two Electron Energy	2171.57766440	Eh
Potential Energy	-2025.66865100	Eh
Kinetic Energy	1010.64519253	Eh
Virial Ratio	2.00433215
Dispersion correction	-0.021755146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18708	0.51267	-1.67441
y	7.66130	-7.19252	0.46878
z	-1.00955	0.58344	-0.42611
μ [Debye]			4.55043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02345847	Eh
Final Single Point Energy	-1015.04521362
CPCM Dielectric	-0.03181894	Eh
Nuclear Repulsion	1827.34047507	Eh
Dispersion correction	-0.021755146	Eh

Report data

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