Fenoxycarb_CONF231_octanol

Title:	Fenoxycarb_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351368
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_CONF231_octanol
O	-2.054229	-1.642726	-0.282825
O	3.274006	-1.057034	0.983251
O	-4.949264	3.153902	0.273063
O	-2.756916	2.670106	0.447733
N	-4.163496	1.367120	-0.769953
C	-3.025461	-0.658037	0.020562
C	-3.183020	0.362773	-1.105179
C	-0.751237	-1.419608	0.007721
C	1.963234	-1.192226	0.596149
C	0.101083	-2.516052	-0.134361
C	-0.227746	-0.205153	0.438351
C	1.447698	-2.408024	0.161359
C	1.128878	-0.096877	0.722860
C	4.284533	-1.420424	0.143034
C	-3.867728	2.414731	0.022634
C	4.161226	-1.432745	-1.242093
C	5.496677	-1.744059	0.743825
C	-4.774642	4.313249	1.098385
C	5.260836	-1.776765	-2.018068
C	6.586469	-2.077597	-0.045350
C	6.475390	-2.100919	-1.430253
C	-6.115539	4.989735	1.232036
H	-3.964716	-1.198165	0.150945
H	-2.804092	-0.162938	0.970810
H	-2.232703	0.843559	-1.341413
H	-3.515729	-0.140138	-2.012678
H	-0.301791	-3.465698	-0.464582
H	-0.844626	0.675662	0.554363
H	2.087493	-3.276681	0.063244
H	1.529459	0.852231	1.057275
H	-5.128694	1.190358	-1.000393
H	3.225970	-1.171818	-1.721385
H	5.580841	-1.730444	1.824176
H	-4.046995	4.989090	0.644151
H	-4.394402	4.018419	2.078961
H	5.160947	-1.783600	-3.096226
H	7.526984	-2.327724	0.429440
H	7.326537	-2.366068	-2.044094
H	-6.005329	5.874905	1.858592
H	-6.504816	5.313563	0.266192
H	-6.852966	4.339451	1.704267

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	1.353509
O1	C6	1.415962
O2	C9	1.373407
O2	C14	1.363518
O3	C15	1.333720
O3	C18	1.433783
O4	C15	1.216482
N5	C15	1.346537
N5	H31	1.007946
N5	C7	1.443060
C6	H24	1.094120
C6	H23	1.091301
C6	C7	1.527799
C7	H26	1.089573
C7	H25	1.090901
C8	C11	1.390822
C8	C10	1.396004
C9	C13	1.382749
C9	C12	1.390318
C10	C12	1.382929
C10	H27	1.083135
C11	C13	1.390359
C11	H28	1.081589
C12	H29	1.083296
C13	H30	1.083099
C14	C17	1.391036
C14	C16	1.390659
C16	H32	1.082824
C16	C19	1.389111
C17	H33	1.083710
C17	C20	1.386251
C18	H35	1.092262
C18	C22	1.507813
C18	H34	1.092044
C19	C21	1.387712
C19	H36	1.082797
C20	H37	1.082847
C20	C21	1.389546
C21	H38	1.082384
C22	H39	1.090066
C22	H41	1.090720
C22	H40	1.090530

Solvation input


CPCM Dielectric	-0.02925855Eh
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	-1015.02645533	Eh
Nuclear Repulsion	1647.41391865	Eh
Electronic Energy	-2662.44037397	Eh
One Electron Energy	-4653.24813505	Eh
Two Electron Energy	1990.80776108	Eh
Potential Energy	-2025.62895399	Eh
Kinetic Energy	1010.60249867	Eh
Virial Ratio	2.00437754
Dispersion correction	-0.016341115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59963	11.66922	-1.93041
y	10.11768	-10.02937	0.08831
z	-0.19952	-0.46233	-0.66184
μ [Debye]			5.19194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02645533	Eh
Final Single Point Energy	-1015.04279644
CPCM Dielectric	-0.02925855	Eh
Nuclear Repulsion	1647.41391865	Eh
Dispersion correction	-0.016341115	Eh

Report data

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