Fenoxycarb_CONF234_octanol

Title:	Fenoxycarb_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351366
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_CONF234_octanol
O	-1.604769	0.208940	-1.220810
O	3.152934	-1.706750	0.780509
O	-4.497786	2.949763	1.072233
O	-5.613809	1.275106	0.056508
N	-3.508519	0.985618	0.855778
C	-2.841385	-0.459881	-1.037316
C	-3.346666	-0.370472	0.392829
C	-0.466455	-0.329336	-0.727668
C	1.987663	-1.247901	0.219871
C	0.647313	0.512282	-0.704836
C	-0.334324	-1.637835	-0.273980
C	1.865372	0.060645	-0.232984
C	0.894927	-2.093180	0.188984
C	4.317697	-1.671946	0.073171
C	-4.618577	1.702505	0.610661
C	5.490099	-1.644980	0.820464
C	4.369324	-1.707635	-1.315413
C	-5.637359	3.809870	0.958395
C	6.716212	-1.656698	0.174824
C	5.606409	-1.711691	-1.947151
C	6.782951	-1.686025	-1.212211
C	-5.237903	5.169659	1.472305
H	-3.539065	0.041802	-1.708715
H	-2.790965	-1.505965	-1.355187
H	-4.297989	-0.900534	0.452015
H	-2.669823	-0.877146	1.081324
H	0.549878	1.533931	-1.050986
H	-1.167154	-2.327739	-0.273536
H	2.712405	0.735317	-0.207701
H	0.988811	-3.112987	0.540805
H	-2.715706	1.446586	1.274055
H	5.436873	-1.619025	1.901875
H	3.463785	-1.738940	-1.907920
H	-6.467068	3.405239	1.542896
H	-5.959406	3.874137	-0.083103
H	7.624716	-1.636531	0.763040
H	5.643838	-1.740842	-3.028689
H	7.741479	-1.690824	-1.714066
H	-4.917869	5.131618	2.514130
H	-4.435276	5.606478	0.877303
H	-6.096236	5.839428	1.413790

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	1.352290
O1	C6	1.417819
O2	C14	1.363162
O2	C9	1.372120
O3	C15	1.335399
O3	C18	1.432260
O4	C15	1.216652
N5	H31	1.007968
N5	C7	1.442047
N5	C15	1.343964
C6	H24	1.094475
C6	H23	1.090514
C6	C7	1.519414
C7	H26	1.090349
C7	H25	1.090635
C8	C10	1.396181
C8	C11	1.391208
C9	C12	1.390081
C9	C13	1.381855
C10	C12	1.382132
C10	H27	1.083088
C11	C13	1.390228
C11	H28	1.081468
C12	H29	1.083183
C13	H30	1.082866
C14	C17	1.390002
C14	C16	1.390576
C16	C19	1.385764
C16	H32	1.083031
C17	C20	1.389060
C17	H33	1.082610
C18	H35	1.092045
C18	C22	1.507546
C18	H34	1.092605
C19	H36	1.082490
C19	C21	1.388949
C20	C21	1.387460
C20	H37	1.082578
C21	H38	1.081969
C22	H39	1.090536
C22	H41	1.090298
C22	H40	1.090435

Solvation input


CPCM Dielectric	-0.03088559Eh
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	-1015.02709831	Eh
Nuclear Repulsion	1647.22518114	Eh
Electronic Energy	-2662.25227945	Eh
One Electron Energy	-4652.31233656	Eh
Two Electron Energy	1990.06005711	Eh
Potential Energy	-2025.66437408	Eh
Kinetic Energy	1010.63727577	Eh
Virial Ratio	2.00434362
Dispersion correction	-0.016269993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.21222	10.68810	0.47588
y	9.36549	-9.16968	0.19581
z	1.36644	-1.03943	0.32701
μ [Debye]			1.54975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02709831	Eh
Final Single Point Energy	-1015.0433683
CPCM Dielectric	-0.03088559	Eh
Nuclear Repulsion	1647.22518114	Eh
Dispersion correction	-0.016269993	Eh

Report data

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