Fenoxycarb_CONF321_octanol

Title:	Fenoxycarb_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351329
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_CONF321_octanol
O	-1.624645	0.363567	-0.706065
O	3.488639	-0.795701	0.957675
O	-4.881182	1.648534	1.546161
O	-3.998145	2.617209	-0.291685
N	-4.451301	0.387252	-0.207576
C	-2.474144	-0.603018	-1.292115
C	-3.844882	0.017053	-1.460668
C	-0.375417	0.003795	-0.343663
C	2.227406	-0.548507	0.476544
C	0.386196	0.980470	0.297248
C	0.179720	-1.252930	-0.569381
C	1.682278	0.709525	0.695701
C	1.475799	-1.527497	-0.151474
C	4.424683	-1.381378	0.155492
C	-4.400757	1.633936	0.297307
C	4.461745	-1.200241	-1.222680
C	5.393544	-2.149154	0.790948
C	-5.066726	2.915295	2.184276
C	5.471372	-1.805755	-1.958206
C	6.401498	-2.738696	0.043236
C	6.442908	-2.576903	-1.335354
C	-6.360378	3.576545	1.766602
H	-2.096259	-0.919235	-2.271036
H	-2.546055	-1.493549	-0.656914
H	-3.793544	0.889990	-2.109942
H	-4.482130	-0.712459	-1.962743
H	-0.042802	1.958820	0.475916
H	-0.376394	-2.037690	-1.063827
H	2.268116	1.475046	1.189100
H	1.887197	-2.514805	-0.322348
H	-4.758392	-0.356638	0.401034
H	3.718683	-0.593925	-1.724950
H	5.355602	-2.279329	1.865542
H	-4.211027	3.567341	2.002607
H	-5.083642	2.686411	3.249510
H	5.496750	-1.665534	-3.031379
H	7.153227	-3.335647	0.543736
H	7.225134	-3.045181	-1.918177
H	-6.363916	3.839604	0.708693
H	-7.217797	2.932608	1.966655
H	-6.496693	4.496293	2.336948

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	1.349571
O1	C6	1.413998
O2	C14	1.364805
O2	C9	1.372334
O3	C15	1.338155
O3	C18	1.430490
O4	C15	1.214839
N5	C15	1.345988
N5	H31	1.009001
N5	C7	1.440497
C6	H23	1.095936
C6	C7	1.513876
C6	H24	1.096219
C7	H25	1.089133
C7	H26	1.091033
C8	C10	1.394531
C8	C11	1.392294
C9	C12	1.388466
C9	C13	1.384825
C10	H27	1.083111
C10	C12	1.382753
C11	C13	1.389192
C11	H28	1.081475
C12	H29	1.082899
C13	H30	1.083154
C14	C16	1.390519
C14	C17	1.389955
C16	H32	1.082606
C16	C19	1.388162
C17	C20	1.386580
C17	H33	1.083115
C18	H34	1.091049
C18	H35	1.089678
C18	C22	1.511701
C19	H36	1.082592
C19	C21	1.387983
C20	H37	1.082565
C20	C21	1.388669
C21	H38	1.082056
C22	H40	1.090799
C22	H39	1.090130
C22	H41	1.090785

Solvation input


CPCM Dielectric	-0.03480213Eh
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	-1015.02771055	Eh
Nuclear Repulsion	1658.07018205	Eh
Electronic Energy	-2673.09789259	Eh
One Electron Energy	-4674.85794435	Eh
Two Electron Energy	2001.76005175	Eh
Potential Energy	-2025.66779741	Eh
Kinetic Energy	1010.64008686	Eh
Virial Ratio	2.00434143
Dispersion correction	-0.016067882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.80649	12.79750	-1.00899
y	2.87673	-4.67662	-1.79990
z	-0.35964	0.15750	-0.20215
μ [Debye]			5.26990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02771055	Eh
Final Single Point Energy	-1015.04377843
CPCM Dielectric	-0.03480213	Eh
Nuclear Repulsion	1658.07018205	Eh
Dispersion correction	-0.016067882	Eh

Report data

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