Fenoxycarb_CONF243_octanol

Title:	Fenoxycarb_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351359
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_CONF243_octanol
O	-2.112499	-0.823884	0.408389
O	3.099519	-2.575676	0.708741
O	-4.220095	3.303678	0.690787
O	-4.833952	2.351502	-1.256735
N	-2.797372	1.953069	-0.328907
C	-2.762696	-0.469007	-0.801147
C	-2.394663	0.930337	-1.263198
C	-0.816969	-1.211964	0.389570
C	1.826764	-2.080379	0.574654
C	-0.217428	-1.403384	1.633846
C	-0.071658	-1.451735	-0.762536
C	1.096260	-1.827942	1.726625
C	1.241386	-1.892894	-0.666456
C	4.132903	-1.993810	0.033474
C	-4.019120	2.516401	-0.368753
C	4.168156	-0.638166	-0.273466
C	5.197874	-2.819934	-0.305966
C	-5.440095	4.053778	0.732152
C	5.275274	-0.120376	-0.931760
C	6.300124	-2.285795	-0.955865
C	6.343632	-0.935859	-1.277952
C	-5.483892	4.787910	2.048784
H	-2.570606	-1.197762	-1.594245
H	-3.830042	-0.514852	-0.580212
H	-1.319289	1.019195	-1.424313
H	-2.866345	1.112467	-2.228672
H	-0.787396	-1.214729	2.535237
H	-0.489004	-1.316524	-1.750751
H	1.550203	-1.971862	2.699214
H	1.797278	-2.090853	-1.574741
H	-2.225587	2.101399	0.488401
H	3.348903	0.015822	-0.003018
H	5.160622	-3.873812	-0.059394
H	-6.298254	3.384926	0.638495
H	-5.469603	4.757728	-0.103198
H	5.298950	0.935165	-1.170939
H	7.126360	-2.934344	-1.217672
H	7.201979	-0.523743	-1.791893
H	-4.635614	5.463410	2.165076
H	-6.393505	5.387379	2.092699
H	-5.498886	4.099171	2.894099

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	1.352538
O1	C6	1.418334
O2	C14	1.364711
O2	C9	1.372299
O3	C18	1.432746
O3	C15	1.335223
O4	C15	1.216411
N5	H31	1.008431
N5	C7	1.442586
N5	C15	1.345956
C6	H24	1.090936
C6	H23	1.094069
C6	C7	1.518915
C7	H25	1.091001
C7	H26	1.089860
C8	C10	1.394387
C8	C11	1.392956
C9	C12	1.387227
C9	C13	1.384981
C10	H27	1.083033
C10	C12	1.383703
C11	H28	1.081216
C11	C13	1.388502
C12	H29	1.082916
C13	H30	1.083137
C14	C17	1.389915
C14	C16	1.390405
C16	C19	1.388225
C16	H32	1.082598
C17	H33	1.082979
C17	C20	1.386589
C18	C22	1.508107
C18	H35	1.092806
C18	H34	1.092049
C19	C21	1.387894
C19	H36	1.082559
C20	H37	1.082508
C20	C21	1.388510
C21	H38	1.082005
C22	H39	1.090596
C22	H40	1.090269
C22	H41	1.090479

Solvation input


CPCM Dielectric	-0.03081382Eh
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	-1015.02693131	Eh
Nuclear Repulsion	1649.86860307	Eh
Electronic Energy	-2664.89553439	Eh
One Electron Energy	-4657.44227062	Eh
Two Electron Energy	1992.54673623	Eh
Potential Energy	-2025.65855499	Eh
Kinetic Energy	1010.63162367	Eh
Virial Ratio	2.00434907
Dispersion correction	-0.016160102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.97088	10.50905	0.53817
y	12.25749	-11.59877	0.65872
z	0.10248	-0.09333	0.00915
μ [Debye]			2.16220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02693131	Eh
Final Single Point Energy	-1015.04309142
CPCM Dielectric	-0.03081382	Eh
Nuclear Repulsion	1649.86860307	Eh
Dispersion correction	-0.016160102	Eh

Report data

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