Fenoxycarb_CONF214_octanol

Title:	Fenoxycarb_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351381
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_CONF214_octanol
O	-2.101434	-0.863339	0.260187
O	3.110984	-2.604450	0.505677
O	-4.360618	3.147060	0.836052
O	-4.365008	2.622456	-1.359178
N	-4.281268	1.021646	0.251893
C	-2.723039	-0.479059	-0.953355
C	-4.155088	-0.107090	-0.636543
C	-0.813311	-1.262198	0.240977
C	1.829663	-2.121117	0.401709
C	-0.262375	-1.631310	1.467877
C	-0.026884	-1.330586	-0.906506
C	1.053293	-2.050226	1.549232
C	1.289629	-1.764851	-0.822500
C	4.158008	-1.837170	0.087208
C	-4.330940	2.291361	-0.189447
C	5.321971	-2.515127	-0.257971
C	4.111954	-0.448573	0.035494
C	-4.435772	4.547827	0.549960
C	6.441067	-1.799382	-0.653482
C	5.239155	0.252941	-0.371305
C	6.405959	-0.412531	-0.718511
C	-3.086191	5.146363	0.230197
H	-2.199741	0.369766	-1.407343
H	-2.718879	-1.304349	-1.674347
H	-4.670555	0.103396	-1.572879
H	-4.665656	-0.957994	-0.183544
H	-0.870428	-1.582709	2.362633
H	-0.417608	-1.059372	-1.877753
H	1.473313	-2.330464	2.507130
H	1.886296	-1.823172	-1.724618
H	-4.179301	0.861465	1.241872
H	5.347551	-3.596842	-0.213714
H	3.215492	0.091598	0.311588
H	-4.838470	4.989286	1.460868
H	-5.153173	4.737110	-0.250186
H	7.343346	-2.333711	-0.922149
H	5.199340	1.334000	-0.409655
H	7.279202	0.142622	-1.034366
H	-3.194498	6.225077	0.108818
H	-2.373977	4.974803	1.037940
H	-2.665997	4.750272	-0.693684

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	1.348599
O1	C6	1.416597
O2	C14	1.363853
O2	C9	1.373391
O3	C15	1.335945
O3	C18	1.431658
O4	C15	1.216164
N5	C15	1.345148
N5	H31	1.008025
N5	C7	1.441973
C6	H23	1.095650
C6	H24	1.095879
C6	C7	1.513108
C7	H26	1.090837
C7	H25	1.089374
C8	C10	1.394653
C8	C11	1.392789
C9	C13	1.384648
C9	C12	1.387294
C10	C12	1.383146
C10	H27	1.082903
C11	C13	1.388830
C11	H28	1.081454
C12	H29	1.082829
C13	H30	1.083157
C14	C16	1.390534
C14	C17	1.390323
C16	H32	1.082922
C16	C19	1.386036
C17	C20	1.388593
C17	H33	1.082431
C18	C22	1.510584
C18	H34	1.089406
C18	H35	1.091204
C19	H36	1.082496
C19	C21	1.388819
C20	H37	1.082471
C20	C21	1.387385
C21	H38	1.081902
C22	H40	1.090473
C22	H39	1.090911
C22	H41	1.089499

Solvation input


CPCM Dielectric	-0.02944955Eh
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	-1015.02883793	Eh
Nuclear Repulsion	1650.34944142	Eh
Electronic Energy	-2665.37827936	Eh
One Electron Energy	-4658.79297732	Eh
Two Electron Energy	1993.41469797	Eh
Potential Energy	-2025.67239273	Eh
Kinetic Energy	1010.64355480	Eh
Virial Ratio	2.00433910
Dispersion correction	-0.015887260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.11883	5.81461	-0.30421
y	12.87775	-12.67391	0.20384
z	-2.33629	2.72954	0.39325
μ [Debye]			1.36584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02883793	Eh
Final Single Point Energy	-1015.04472519
CPCM Dielectric	-0.02944955	Eh
Nuclear Repulsion	1650.34944142	Eh
Dispersion correction	-0.015887260	Eh

Report data

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