Fenoxycarb_CONF282_octanol

Title:	Fenoxycarb_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351346
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_CONF282_octanol
O	-1.558245	-0.560261	-0.717904
O	3.434430	-2.229332	0.876830
O	-5.572882	2.874444	1.187895
O	-3.905162	3.214945	-0.294516
N	-4.660816	1.129571	0.188219
C	-2.404198	0.181828	0.138512
C	-3.698642	0.424500	-0.619862
C	-0.336755	-0.923701	-0.275716
C	2.211166	-1.772949	0.454421
C	0.437503	-1.681544	-1.156608
C	0.176953	-0.597862	0.974365
C	1.699009	-2.110333	-0.794286
C	1.454688	-1.017088	1.329334
C	4.543133	-2.018699	0.110572
C	-4.648581	2.469368	0.313121
C	5.595206	-2.910124	0.288032
C	4.664906	-0.956230	-0.778200
C	-5.758242	4.282660	1.368508
C	6.769205	-2.737251	-0.428346
C	5.843753	-0.803125	-1.495498
C	6.899435	-1.687919	-1.328699
C	-6.633728	4.885255	0.294240
H	-2.609841	-0.373360	1.061202
H	-1.942001	1.136579	0.413635
H	-3.502880	0.987549	-1.532605
H	-4.139063	-0.527678	-0.915665
H	0.037316	-1.941071	-2.128818
H	-0.390100	-0.013960	1.686829
H	2.278989	-2.707895	-1.486866
H	1.852515	-0.756010	2.302024
H	-5.269700	0.593127	0.786133
H	5.491407	-3.732168	0.985671
H	3.858313	-0.247437	-0.915328
H	-4.794300	4.790345	1.427139
H	-6.236204	4.372176	2.343472
H	7.583915	-3.435628	-0.285742
H	5.933185	0.023410	-2.189023
H	7.814149	-1.560819	-1.892536
H	-7.599272	4.380841	0.240153
H	-6.820706	5.933769	0.529484
H	-6.166232	4.845168	-0.689376

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	1.348947
O1	C6	1.414136
O2	C14	1.364089
O2	C9	1.372257
O3	C15	1.335533
O3	C18	1.431800
O4	C15	1.215640
N5	C15	1.345662
N5	H31	1.007975
N5	C7	1.440798
C6	C7	1.519739
C6	H24	1.095841
C6	H23	1.096303
C7	H25	1.090159
C7	H26	1.090006
C8	C11	1.390241
C8	C10	1.396342
C9	C12	1.391187
C9	C13	1.381686
C10	H27	1.082911
C10	C12	1.380773
C11	C13	1.390813
C11	H28	1.081710
C12	H29	1.083109
C13	H30	1.082845
C14	C16	1.390319
C14	C17	1.390534
C16	H32	1.083158
C16	C19	1.386130
C17	H33	1.082490
C17	C20	1.388394
C18	H35	1.089502
C18	H34	1.091039
C18	C22	1.511174
C19	C21	1.388774
C19	H36	1.082506
C20	C21	1.387497
C20	H37	1.082652
C21	H38	1.082020
C22	H40	1.090726
C22	H41	1.089798
C22	H39	1.090703

Solvation input


CPCM Dielectric	-0.03068660Eh
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	-1015.02754631	Eh
Nuclear Repulsion	1615.66127917	Eh
Electronic Energy	-2630.68882548	Eh
One Electron Energy	-4589.48037480	Eh
Two Electron Energy	1958.79154932	Eh
Potential Energy	-2025.67005334	Eh
Kinetic Energy	1010.64250704	Eh
Virial Ratio	2.00433886
Dispersion correction	-0.015582218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87365	12.54545	-1.32820
y	11.28915	-11.51909	-0.22994
z	-0.22272	0.91427	0.69156
μ [Debye]			3.85083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02754631	Eh
Final Single Point Energy	-1015.04312853
CPCM Dielectric	-0.0306866	Eh
Nuclear Repulsion	1615.66127917	Eh
Dispersion correction	-0.015582218	Eh

Report data

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