Fenoxycarb_CONF271_octanol

Title:	Fenoxycarb_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351349
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_CONF271_octanol
O	-2.122787	-0.317557	0.655644
O	2.871437	-1.931118	-0.990226
O	-4.217221	2.730890	-0.907665
O	-3.788496	2.354811	1.273596
N	-4.638213	0.729732	-0.073731
C	-3.237593	-1.185358	0.592105
C	-4.483082	-0.362485	0.853766
C	-0.914157	-0.774870	0.266757
C	1.645884	-1.524709	-0.525904
C	-0.608923	-2.116726	0.068118
C	0.074818	0.188931	0.063617
C	0.674593	-2.486166	-0.319015
C	1.344569	-0.179963	-0.336096
C	4.013725	-1.517443	-0.369982
C	-4.169215	1.965921	0.187729
C	5.162991	-1.485108	-1.152139
C	4.071120	-1.183322	0.978499
C	-3.753155	4.081592	-0.801821
C	6.370676	-1.112607	-0.582700
C	5.287197	-0.804501	1.531656
C	6.439794	-0.763522	0.759997
C	-2.246355	4.184125	-0.870380
H	-3.298137	-1.658265	-0.395215
H	-3.169280	-1.982009	1.341329
H	-5.346354	-1.024961	0.776076
H	-4.477043	0.028179	1.870326
H	-1.346773	-2.893282	0.219041
H	-0.164337	1.235450	0.207854
H	0.909361	-3.532848	-0.467512
H	2.093330	0.583643	-0.507355
H	-4.849481	0.499144	-1.033300
H	5.106865	-1.753420	-2.200026
H	3.185532	-1.216714	1.600157
H	-4.141315	4.549652	0.104559
H	-4.204927	4.591328	-1.652321
H	7.261401	-1.089660	-1.197508
H	5.327488	-0.540385	2.580648
H	7.381920	-0.464989	1.200461
H	-1.760236	3.731226	-0.006447
H	-1.856959	3.714226	-1.774638
H	-1.960814	5.236885	-0.894998

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	1.349502
O1	C6	1.414181
O2	C14	1.364057
O2	C9	1.372131
O3	C15	1.336926
O3	C18	1.432116
O4	C15	1.214615
N5	C15	1.347770
N5	H31	1.009246
N5	C7	1.441268
C6	H23	1.096407
C6	H24	1.095745
C6	C7	1.515529
C7	H26	1.089059
C7	H25	1.090939
C8	C11	1.395797
C8	C10	1.390397
C9	C12	1.382248
C9	C13	1.391100
C10	C12	1.390601
C10	H27	1.081776
C11	H28	1.083144
C11	C13	1.381347
C12	H29	1.082918
C13	H30	1.083082
C14	C17	1.390443
C14	C16	1.390549
C16	C19	1.386189
C16	H32	1.083148
C17	H33	1.082515
C17	C20	1.388644
C18	C22	1.511840
C18	H34	1.091455
C18	H35	1.089623
C19	H36	1.082546
C19	C21	1.389055
C20	C21	1.387666
C20	H37	1.082481
C21	H38	1.082004
C22	H39	1.089867
C22	H41	1.091074
C22	H40	1.090925

Solvation input


CPCM Dielectric	-0.03427957Eh
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	-1015.02729798	Eh
Nuclear Repulsion	1688.47247772	Eh
Electronic Energy	-2703.49977570	Eh
One Electron Energy	-4735.65837204	Eh
Two Electron Energy	2032.15859634	Eh
Potential Energy	-2025.66759875	Eh
Kinetic Energy	1010.64030078	Eh
Virial Ratio	2.00434081
Dispersion correction	-0.016802225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.22250	4.39565	-0.82685
y	7.40242	-8.15731	-0.75489
z	-0.41487	-0.45488	-0.86975
μ [Debye]			3.60362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02729798	Eh
Final Single Point Energy	-1015.0441002
CPCM Dielectric	-0.03427957	Eh
Nuclear Repulsion	1688.47247772	Eh
Dispersion correction	-0.016802225	Eh

Report data

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