fenoxanil_CONF18_octanol

Title:	fenoxanil_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400003
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_CONF18_octanol
Cl	2.231622	-1.806992	-1.865508
Cl	4.004694	2.603404	0.646309
O	0.468379	-2.057865	0.355031
O	-2.413667	-0.692132	1.825968
N	-1.792679	-0.674345	-0.346253
N	-5.113273	0.000538	0.068326
C	-2.665751	0.400357	-0.789144
C	-2.148332	1.782255	-0.295631
C	-2.772298	0.313893	-2.314319
C	-3.125029	2.916640	-0.580969
C	-0.777838	2.099620	-0.883643
C	-1.703831	-1.101338	0.922942
C	-0.676774	-2.205638	1.178761
C	-4.023401	0.162388	-0.260703
C	-1.273836	-3.566911	0.880667
C	1.246937	-0.968769	0.498266
C	2.171727	-0.727416	-0.521180
C	1.194738	-0.078526	1.565375
C	3.025175	0.359023	-0.480958
C	2.040791	1.019917	1.612973
C	2.948900	1.232661	0.592635
H	-2.043761	1.701708	0.789348
H	-1.194579	-1.086966	-1.047862
H	-3.420699	1.094212	-2.705940
H	-1.788623	0.425059	-2.769765
H	-3.181000	-0.649780	-2.616751
H	-2.728145	3.847075	-0.172898
H	-3.275309	3.072671	-1.650205
H	-4.100678	2.757172	-0.120531
H	-0.838000	2.348992	-1.944194
H	-0.354906	2.965203	-0.372758
H	-0.067657	1.280297	-0.768456
H	-0.405730	-2.159064	2.237913
H	-0.562513	-4.354186	1.129908
H	-1.552686	-3.665574	-0.168721
H	-2.165418	-3.718251	1.488126
H	0.501150	-0.215734	2.383434
H	3.732735	0.521624	-1.282210
H	1.978896	1.699756	2.451301

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	1.725193
Cl2	C21	1.731045
O3	C16	1.346402
O3	C13	1.418359
O4	C12	1.219333
N5	H23	1.010067
N5	C12	1.342041
N5	C7	1.453751
N6	C14	1.149903
C7	C9	1.531335
C7	C8	1.555930
C7	C14	1.476175
C8	C10	1.523871
C8	H22	1.092979
C8	C11	1.524707
C9	H24	1.087515
C9	H25	1.089681
C9	H26	1.089572
C10	H27	1.090756
C10	H29	1.090561
C10	H28	1.090961
C11	H31	1.090463
C11	H32	1.090374
C11	H30	1.091134
C12	C13	1.529630
C13	H33	1.094275
C13	C15	1.516050
C15	H36	1.089417
C15	H35	1.090278
C15	H34	1.089910
C16	C17	1.397411
C16	C18	1.390676
C17	C19	1.382151
C18	H37	1.081254
C18	C20	1.387317
C19	H38	1.081242
C19	C21	1.386241
C20	C21	1.382393
C20	H39	1.081113

Solvation input


CPCM Dielectric	-0.03503917Eh
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	-1762.91683177	Eh
Nuclear Repulsion	2031.36536644	Eh
Electronic Energy	-3794.28219820	Eh
One Electron Energy	-6453.71243895	Eh
Two Electron Energy	2659.43024075	Eh
Potential Energy	-3520.75695829	Eh
Kinetic Energy	1757.84012653	Eh
Virial Ratio	2.00288804
Dispersion correction	-0.024213363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27697	29.98049	1.70352
y	4.37159	-4.45959	-0.08800
z	-2.98697	1.67502	-1.31195
μ [Debye]			5.46984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91683177	Eh
Final Single Point Energy	-1762.94104513
CPCM Dielectric	-0.03503917	Eh
Nuclear Repulsion	2031.36536644	Eh
Dispersion correction	-0.024213363	Eh

Report data

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