Fenoxycarb_CONF33_octanol

Title:	Fenoxycarb_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351326
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_CONF33_octanol
O	-2.597781	-1.371307	-1.269885
O	2.298755	-0.602201	1.117301
O	-3.228629	2.588211	-0.168681
O	-2.307273	1.284839	1.424827
N	-4.070625	0.579267	0.166495
C	-3.734193	-1.761309	-0.521564
C	-4.083384	-0.792428	0.602972
C	-1.402216	-1.236526	-0.648487
C	1.106471	-0.831761	0.480195
C	-1.039075	-1.916864	0.507191
C	-0.495367	-0.358835	-1.239166
C	0.216564	-1.714716	1.065003
C	0.752311	-0.153496	-0.679857
C	3.469092	-0.640689	0.416940
C	-3.125210	1.461876	0.543490
C	3.661114	-1.450542	-0.696419
C	4.506219	0.147987	0.900238
C	-2.336278	3.664870	0.136590
C	4.898201	-1.454964	-1.326074
C	5.738607	0.125065	0.265780
C	5.940941	-0.670576	-0.853764
C	-0.967924	3.485478	-0.480950
H	-4.545338	-1.790344	-1.250224
H	-3.635257	-2.773721	-0.115892
H	-5.075857	-1.064270	0.970541
H	-3.405918	-0.893297	1.447842
H	-1.713558	-2.612351	0.988771
H	-0.779815	0.179073	-2.135130
H	0.494116	-2.243080	1.968393
H	1.436286	0.546710	-1.143628
H	-4.665227	0.829690	-0.608819
H	2.863449	-2.077940	-1.073309
H	4.344631	0.772519	1.769880
H	-2.266673	3.808385	1.216309
H	-2.824657	4.545338	-0.279472
H	5.043914	-2.084739	-2.193949
H	6.542440	0.741757	0.646711
H	6.901319	-0.680786	-1.351869
H	-0.416085	2.659753	-0.034340
H	-1.035180	3.318353	-1.556197
H	-0.386096	4.394350	-0.323917

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	1.354133
O1	C6	1.415457
O2	C9	1.371183
O2	C14	1.364432
O3	C18	1.431319
O3	C15	1.336605
O4	C15	1.215367
N5	C15	1.347195
N5	H31	1.008650
N5	C7	1.439521
C6	H24	1.095142
C6	H23	1.090754
C6	C7	1.524876
C7	H26	1.087630
C7	H25	1.092707
C8	C10	1.389361
C8	C11	1.393420
C9	C12	1.383309
C9	C13	1.389674
C10	H27	1.081919
C10	C12	1.388757
C11	H28	1.083055
C11	C13	1.382639
C12	H29	1.082736
C13	H30	1.083141
C14	C16	1.390073
C14	C17	1.389683
C16	C19	1.388117
C16	H32	1.082564
C17	C20	1.386305
C17	H33	1.082787
C18	H34	1.091437
C18	H35	1.089424
C18	C22	1.511929
C19	H36	1.082153
C19	C21	1.387677
C20	H37	1.082389
C20	C21	1.388295
C21	H38	1.081914
C22	H40	1.090234
C22	H39	1.088948
C22	H41	1.090519

Solvation input


CPCM Dielectric	-0.03462779Eh
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	-1015.02359974	Eh
Nuclear Repulsion	1776.04645412	Eh
Electronic Energy	-2791.07005386	Eh
One Electron Energy	-4911.45324114	Eh
Two Electron Energy	2120.38318728	Eh
Potential Energy	-2025.68513071	Eh
Kinetic Energy	1010.66153097	Eh
Virial Ratio	2.00431605
Dispersion correction	-0.019902908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27040	1.87802	-1.39237
y	5.56415	-5.75937	-0.19522
z	-2.76613	1.77288	-0.99325
μ [Debye]			4.37555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02359974	Eh
Final Single Point Energy	-1015.04350265
CPCM Dielectric	-0.03462779	Eh
Nuclear Repulsion	1776.04645412	Eh
Dispersion correction	-0.019902908	Eh

Report data

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