Fenoxycarb_CONF90_octanol

Title:	Fenoxycarb_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351292
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_CONF90_octanol
O	-2.902404	-2.187304	0.416842
O	1.995679	-0.300868	-1.252867
O	-1.710103	1.830318	-0.647965
O	-2.596268	1.700895	1.425571
N	-3.495582	0.571608	-0.325353
C	-3.715925	-1.361468	1.239398
C	-4.396547	-0.253232	0.445994
C	-1.666941	-1.727716	0.074906
C	0.830973	-0.820752	-0.756131
C	-1.270191	-1.872424	-1.249952
C	-0.786166	-1.156844	0.988593
C	-0.023106	-1.432949	-1.661902
C	0.451690	-0.689915	0.572365
C	3.151102	-0.332368	-0.526768
C	-2.596483	1.392705	0.249566
C	3.503725	-1.402579	0.287512
C	4.010199	0.748243	-0.682148
C	-0.671887	2.709686	-0.202969
C	4.721255	-1.374277	0.953440
C	5.228989	0.756026	-0.020618
C	5.588280	-0.300226	0.805370
C	-1.115650	4.153878	-0.175088
H	-4.484752	-2.010755	1.660595
H	-3.153434	-0.950984	2.080099
H	-5.104750	-0.687678	-0.258563
H	-4.978544	0.356751	1.140053
H	-1.945614	-2.324864	-1.965631
H	-1.051106	-1.053348	2.032434
H	0.274875	-1.540961	-2.697428
H	1.105887	-0.220637	1.296189
H	-3.342999	0.314745	-1.288119
H	2.844945	-2.253696	0.405229
H	3.724448	1.572811	-1.323562
H	0.132755	2.571650	-0.924907
H	-0.295598	2.394670	0.771382
H	4.993019	-2.206320	1.590246
H	5.896570	1.598411	-0.148726
H	6.536280	-0.288182	1.326772
H	-1.480471	4.478280	-1.150284
H	-1.896693	4.330755	0.564109
H	-0.263877	4.783492	0.086266

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	1.361804
O1	C6	1.421415
O2	C9	1.368783
O2	C14	1.364996
O3	C18	1.431503
O3	C15	1.335192
O4	C15	1.215717
N5	C7	1.444671
N5	H31	1.008057
N5	C15	1.346518
C6	C7	1.523458
C6	H24	1.091637
C6	H23	1.090906
C7	H26	1.092025
C7	H25	1.089355
C8	C11	1.391576
C8	C10	1.390539
C9	C12	1.387320
C9	C13	1.387759
C10	H27	1.083095
C10	C12	1.384941
C11	H28	1.081900
C11	C13	1.386923
C12	H29	1.082947
C13	H30	1.082643
C14	C16	1.390233
C14	C17	1.389212
C16	C19	1.388035
C16	H32	1.082704
C17	C20	1.386770
C17	H33	1.083041
C18	H34	1.089815
C18	H35	1.090958
C18	C22	1.511090
C19	C21	1.388252
C19	H36	1.082439
C20	C21	1.388169
C20	H37	1.082446
C21	H38	1.081993
C22	H40	1.089828
C22	H39	1.090568
C22	H41	1.090980

Solvation input


CPCM Dielectric	-0.02942613Eh
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	-1015.02272554	Eh
Nuclear Repulsion	1815.03104653	Eh
Electronic Energy	-2830.05377207	Eh
One Electron Energy	-4988.61643181	Eh
Two Electron Energy	2158.56265974	Eh
Potential Energy	-2025.66939485	Eh
Kinetic Energy	1010.64666931	Eh
Virial Ratio	2.00432996
Dispersion correction	-0.021409338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44148	2.28887	-0.15261
y	8.45189	-8.53659	-0.08470
z	2.88711	-3.25829	-0.37117
μ [Debye]			1.04255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02272554	Eh
Final Single Point Energy	-1015.04413488
CPCM Dielectric	-0.02942613	Eh
Nuclear Repulsion	1815.03104653	Eh
Dispersion correction	-0.021409338	Eh

Report data

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