Fenoxycarb_CONF23_octanol

Title:	Fenoxycarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351370
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_CONF23_octanol
O	-2.775987	-1.987921	0.100251
O	2.125496	0.302989	-0.923375
O	-2.302472	2.426413	0.100231
O	-2.835313	1.030632	1.792885
N	-3.797478	0.849399	-0.261104
C	-3.968381	-1.614972	-0.566835
C	-4.575381	-0.338019	-0.012039
C	-1.588342	-1.418639	-0.219006
C	0.942672	-0.342893	-0.674923
C	-1.289218	-0.823097	-1.439695
C	-0.601719	-1.479038	0.763308
C	-0.026316	-0.291997	-1.661943
C	0.655793	-0.945334	0.543175
C	3.311918	-0.217651	-0.495443
C	-2.962015	1.396641	0.640671
C	4.279218	0.691947	-0.086664
C	3.587228	-1.580198	-0.512173
C	-1.467665	3.220085	0.951967
C	5.529032	0.235064	0.303314
C	4.839155	-2.023126	-0.108674
C	5.814459	-1.123495	0.299685
C	-0.084517	2.638903	1.127358
H	-3.831970	-1.545420	-1.649587
H	-4.670603	-2.431598	-0.392156
H	-5.559067	-0.213185	-0.469484
H	-4.738984	-0.439336	1.060275
H	-2.018618	-0.755084	-2.234791
H	-0.830497	-1.935310	1.718412
H	0.195887	0.178839	-2.611524
H	1.393658	-0.982869	1.334906
H	-3.783851	1.215471	-1.200707
H	4.051044	1.750658	-0.079978
H	2.840969	-2.294077	-0.837482
H	-1.952342	3.380997	1.916579
H	-1.408757	4.186019	0.450666
H	6.280310	0.948090	0.617798
H	5.051841	-3.084418	-0.120789
H	6.788679	-1.477932	0.609612
H	0.518517	3.335497	1.712059
H	-0.099639	1.688385	1.658978
H	0.415141	2.496388	0.169039

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	1.355178
O1	C6	1.416297
O2	C14	1.364474
O2	C9	1.370388
O3	C15	1.336975
O3	C18	1.432575
O4	C15	1.215571
N5	C7	1.441224
N5	H31	1.008488
N5	C15	1.345612
C6	C7	1.518834
C6	H23	1.093525
C6	H24	1.091103
C7	H25	1.092006
C7	H26	1.089444
C8	C11	1.393562
C8	C10	1.390765
C9	C12	1.384101
C9	C13	1.388884
C10	H27	1.081123
C10	C12	1.387942
C11	H28	1.082935
C11	C13	1.383703
C12	H29	1.082943
C13	H30	1.082909
C14	C16	1.389294
C14	C17	1.390183
C16	H32	1.083041
C16	C19	1.386672
C17	C20	1.387919
C17	H33	1.082752
C18	H35	1.089863
C18	H34	1.091458
C18	C22	1.510508
C19	H36	1.082462
C19	C21	1.388223
C20	C21	1.388276
C20	H37	1.082461
C21	H38	1.082028
C22	H40	1.089189
C22	H41	1.090112
C22	H39	1.091223

Solvation input


CPCM Dielectric	-0.03471845Eh
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	-1015.02328910	Eh
Nuclear Repulsion	1805.24331771	Eh
Electronic Energy	-2820.26660681	Eh
One Electron Energy	-4969.63544691	Eh
Two Electron Energy	2149.36884010	Eh
Potential Energy	-2025.67494235	Eh
Kinetic Energy	1010.65165325	Eh
Virial Ratio	2.00432556
Dispersion correction	-0.021419380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48296	0.73169	-0.75126
y	4.03678	-3.82155	0.21523
z	1.48460	-2.92364	-1.43903
μ [Debye]			4.16230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0232891	Eh
Final Single Point Energy	-1015.04470848
CPCM Dielectric	-0.03471845	Eh
Nuclear Repulsion	1805.24331771	Eh
Dispersion correction	-0.021419380	Eh

Report data

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