Fenoxycarb_CONF22_octanol

Title:	Fenoxycarb_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351378
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_CONF22_octanol
O	-3.093340	-2.027189	-0.458841
O	2.121407	-1.379506	1.201921
O	-0.943764	1.853852	-0.333585
O	-2.959771	1.906202	0.679661
N	-2.638979	0.776761	-1.260200
C	-4.063095	-1.008940	-0.256751
C	-3.925741	0.119199	-1.267397
C	-1.824983	-1.825700	-0.013625
C	0.827211	-1.515066	0.765569
C	-0.790599	-2.264845	-0.836524
C	-1.519543	-1.256776	1.218657
C	0.529941	-2.122482	-0.446945
C	-0.194333	-1.087852	1.595901
C	3.030231	-0.709723	0.436907
C	-2.237576	1.540053	-0.227200
C	2.676993	0.244047	-0.511104
C	4.368761	-0.999521	0.677943
C	-0.360990	2.658963	0.698378
C	3.677145	0.896670	-1.219893
C	5.354277	-0.334088	-0.033405
C	5.015652	0.613775	-0.990284
C	-0.628746	4.132919	0.502664
H	-5.034092	-1.485519	-0.398072
H	-4.044580	-0.626602	0.765534
H	-4.079938	-0.268637	-2.274000
H	-4.722773	0.842375	-1.083372
H	-1.023934	-2.721880	-1.790226
H	-2.296697	-0.931736	1.897102
H	1.321808	-2.473990	-1.096790
H	0.038300	-0.630739	2.549569
H	-1.936305	0.441655	-1.900957
H	1.639467	0.485528	-0.703684
H	4.631475	-1.742465	1.420610
H	0.707309	2.455314	0.632050
H	-0.698236	2.321519	1.679628
H	3.398891	1.637623	-1.958233
H	6.394059	-0.566037	0.158523
H	5.787044	1.126810	-1.548955
H	-1.685674	4.378632	0.598741
H	-0.087651	4.696759	1.263969
H	-0.279335	4.474481	-0.472091

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	C6	1.420597
O1	C8	1.359244
O2	C9	1.372488
O2	C14	1.363751
O3	C18	1.432752
O3	C15	1.335566
O4	C15	1.215742
N5	C7	1.445059
N5	C15	1.345670
N5	H31	1.008274
C6	C7	1.520845
C6	H24	1.091601
C6	H23	1.090841
C7	H26	1.091837
C7	H25	1.089699
C8	C11	1.391218
C8	C10	1.392825
C9	C13	1.384021
C9	C12	1.388349
C10	H27	1.082993
C10	C12	1.384148
C11	H28	1.081622
C11	C13	1.388175
C12	H29	1.083010
C13	H30	1.082845
C14	C17	1.390591
C14	C16	1.390388
C16	H32	1.082525
C16	C19	1.388741
C17	C20	1.385662
C17	H33	1.082838
C18	H34	1.089557
C18	H35	1.091080
C18	C22	1.510809
C19	C21	1.387210
C19	H36	1.082397
C20	C21	1.388787
C20	H37	1.082489
C21	H38	1.081834
C22	H39	1.089359
C22	H40	1.091002
C22	H41	1.090367

Solvation input


CPCM Dielectric	-0.02876287Eh
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	-1015.02387569	Eh
Nuclear Repulsion	1826.14054759	Eh
Electronic Energy	-2841.16442328	Eh
One Electron Energy	-5010.37659128	Eh
Two Electron Energy	2169.21216799	Eh
Potential Energy	-2025.67325616	Eh
Kinetic Energy	1010.64938047	Eh
Virial Ratio	2.00432840
Dispersion correction	-0.021814190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07642	2.23201	0.15559
y	11.13415	-10.86247	0.27168
z	-2.02925	0.86690	-1.16235
μ [Debye]			3.05974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02387569	Eh
Final Single Point Energy	-1015.04568988
CPCM Dielectric	-0.02876287	Eh
Nuclear Repulsion	1826.14054759	Eh
Dispersion correction	-0.021814190	Eh

Report data

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