Fenoxycarb_CONF189_octanol

Title:	Fenoxycarb_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351388
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_CONF189_octanol
O	-1.527968	0.118601	-0.863041
O	3.401568	-1.565985	0.907717
O	-4.735728	3.212820	0.576398
O	-5.662124	1.169454	0.824483
N	-4.007138	1.556906	-0.684979
C	-2.725199	-0.549787	-0.506722
C	-3.871232	0.199505	-1.150664
C	-0.348694	-0.351793	-0.407265
C	2.181922	-1.166762	0.422009
C	0.783416	0.391305	-0.748030
C	-0.200358	-1.503549	0.357139
C	2.038905	-0.006838	-0.332714
C	1.067219	-1.910510	0.760471
C	4.472956	-1.659230	0.067595
C	-4.863757	1.914048	0.288655
C	5.724908	-1.445306	0.631861
C	4.354825	-1.995615	-1.276539
C	-5.592301	3.772118	1.578627
C	6.861017	-1.564999	-0.153877
C	5.501330	-2.102105	-2.052111
C	6.756621	-1.885122	-1.501055
C	-5.095514	3.511609	2.982096
H	-2.721424	-1.582909	-0.871930
H	-2.848172	-0.574542	0.581902
H	-3.739799	0.211741	-2.234228
H	-4.793149	-0.345003	-0.953574
H	0.671697	1.293566	-1.336649
H	-1.050967	-2.106296	0.645418
H	2.902003	0.592793	-0.595136
H	1.176592	-2.811134	1.351763
H	-3.348339	2.242393	-1.020616
H	5.804690	-1.187339	1.680747
H	3.385112	-2.177580	-1.722536
H	-6.615962	3.415968	1.447765
H	-5.589064	4.842196	1.370921
H	7.833127	-1.394458	0.291072
H	5.406039	-2.360212	-3.099150
H	7.644435	-1.969797	-2.113718
H	-5.139510	2.455716	3.248437
H	-4.070496	3.861564	3.113239
H	-5.722845	4.057030	3.688839

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	1.348959
O1	C6	1.416710
O2	C14	1.364687
O2	C9	1.372162
O3	C15	1.336412
O3	C18	1.432129
O4	C15	1.216109
N5	C15	1.345106
N5	C7	1.441482
N5	H31	1.008246
C6	H24	1.095827
C6	H23	1.095779
C6	C7	1.513107
C7	H25	1.091575
C7	H26	1.088698
C8	C10	1.396420
C8	C11	1.390273
C9	C12	1.391217
C9	C13	1.382129
C10	C12	1.381035
C10	H27	1.083064
C11	C13	1.391059
C11	H28	1.081640
C12	H29	1.083218
C13	H30	1.082918
C14	C17	1.390614
C14	C16	1.389800
C16	C19	1.386526
C16	H32	1.083085
C17	C20	1.388282
C17	H33	1.082759
C18	C22	1.511419
C18	H35	1.090055
C18	H34	1.091719
C19	H36	1.082618
C19	C21	1.388620
C20	C21	1.387984
C20	H37	1.082585
C21	H38	1.082007
C22	H40	1.091022
C22	H41	1.091107
C22	H39	1.089855

Solvation input


CPCM Dielectric	-0.02922566Eh
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	-1015.02848965	Eh
Nuclear Repulsion	1635.31188931	Eh
Electronic Energy	-2650.34037896	Eh
One Electron Energy	-4628.70020530	Eh
Two Electron Energy	1978.35982634	Eh
Potential Energy	-2025.65989112	Eh
Kinetic Energy	1010.63140147	Eh
Virial Ratio	2.00435083
Dispersion correction	-0.015763810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.37445	10.65252	0.27807
y	6.17709	-5.71988	0.45721
z	3.00622	-3.81870	-0.81248
μ [Debye]			2.47286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02848965	Eh
Final Single Point Energy	-1015.04425346
CPCM Dielectric	-0.02922566	Eh
Nuclear Repulsion	1635.31188931	Eh
Dispersion correction	-0.015763810	Eh

Report data

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