fenoxanil_CONF24_octanol

Title:	fenoxanil_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399998
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF24_octanol
Cl	2.406248	-1.799870	-1.827397
Cl	4.157964	2.525988	0.838810
O	0.484149	-1.997714	0.257848
O	-2.504457	-0.807055	1.721507
N	-1.748296	-0.566338	-0.395009
N	-5.140906	-0.371513	-0.281070
C	-2.705003	0.440918	-0.825610
C	-2.446264	1.812006	-0.137892
C	-2.628863	0.519154	-2.352562
C	-3.517208	2.846031	-0.466687
C	-1.062398	2.352353	-0.478871
C	-1.717287	-1.098727	0.836655
C	-0.662740	-2.181336	1.069698
C	-4.062655	-0.029106	-0.485765
C	-1.239327	-3.542982	0.729462
C	1.288652	-0.939819	0.469357
C	2.288396	-0.724678	-0.483216
C	1.197696	-0.058739	1.541095
C	3.175129	0.329369	-0.374260
C	2.078248	1.007341	1.657597
C	3.059882	1.195032	0.702602
H	-2.484952	1.630045	0.938438
H	-1.100900	-0.902522	-1.093859
H	-1.626771	0.812070	-2.664772
H	-2.855618	-0.448349	-2.799831
H	-3.336242	1.245666	-2.745330
H	-3.336722	3.750757	0.114971
H	-3.505188	3.132093	-1.519612
H	-4.523942	2.505436	-0.219996
H	-0.844447	3.214317	0.152860
H	-0.271072	1.622022	-0.306790
H	-0.997302	2.688332	-1.514908
H	-0.397659	-2.159392	2.131257
H	-0.512843	-4.326147	0.945328
H	-1.523876	-3.608311	-0.321123
H	-2.123717	-3.731521	1.336534
H	0.443292	-0.175921	2.307179
H	3.939653	0.473279	-1.125539
H	1.983609	1.682553	2.496891

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.725326
Cl2	C21	1.730832
O3	C16	1.345772
O3	C13	1.417100
O4	C12	1.219702
N5	H23	1.010214
N5	C7	1.454397
N5	C12	1.342161
N6	C14	1.149682
C7	C9	1.530850
C7	C8	1.555566
C7	C14	1.476359
C8	C10	1.524544
C8	H22	1.092288
C8	C11	1.524246
C9	H24	1.089708
C9	H26	1.087415
C9	H25	1.089738
C10	H27	1.090610
C10	H29	1.091043
C10	H28	1.091159
C11	H30	1.090673
C11	H31	1.090501
C11	H32	1.091097
C12	C13	1.529190
C13	H33	1.094375
C13	C15	1.517331
C15	H36	1.089141
C15	H35	1.090397
C15	H34	1.089828
C16	C17	1.397558
C16	C18	1.390395
C17	C19	1.381731
C18	H37	1.081546
C18	C20	1.387613
C19	H38	1.081493
C19	C21	1.386465
C20	C21	1.382335
C20	H39	1.081334

Solvation input


CPCM Dielectric	-0.03452081Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.91728479	Eh
Nuclear Repulsion	2014.64203944	Eh
Electronic Energy	-3777.55932424	Eh
One Electron Energy	-6420.27128577	Eh
Two Electron Energy	2642.71196154	Eh
Potential Energy	-3520.75427740	Eh
Kinetic Energy	1757.83699261	Eh
Virial Ratio	2.00289008
Dispersion correction	-0.023423769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.40190	32.10546	1.70356
y	5.99722	-5.63106	0.36616
z	-2.29828	1.22044	-1.07784
μ [Debye]			5.20785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91728479	Eh
Final Single Point Energy	-1762.94070856
CPCM Dielectric	-0.03452081	Eh
Nuclear Repulsion	2014.64203944	Eh
Dispersion correction	-0.023423769	Eh

Report data

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