pyrifenox_E_CONF35_octanol

Title:	pyrifenox_E_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434387
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF35_octanol
Cl	-0.189016	-1.218239	2.840583
Cl	-4.491116	-1.768528	-0.305238
O	3.433475	-0.776598	-0.183196
N	2.148074	-1.219141	-0.234862
N	-0.134779	3.500781	-1.186695
C	1.617055	0.918539	0.913293
C	1.314256	-0.426793	0.302992
C	-0.109703	-0.812992	0.168403
C	1.395819	1.985004	-0.126823
C	-0.900739	-1.139836	1.265733
C	-0.711189	-0.808788	-1.086480
C	2.397353	2.377614	-1.007254
C	0.148381	2.585429	-0.270206
C	-2.246535	-1.439181	1.135953
C	-2.054324	-1.103816	-1.248485
C	-2.810324	-1.409706	-0.129370
C	2.113891	3.336963	-1.965633
C	0.833244	3.865404	-2.017999
C	4.300718	-1.742948	-0.746528
H	0.950293	1.090902	1.758736
H	2.635973	0.958036	1.296084
H	-0.116963	-0.559290	-1.955388
H	3.387250	1.943519	-0.942234
H	-0.660126	2.315112	0.402807
H	-2.839931	-1.695439	2.002538
H	-2.500188	-1.087349	-2.233141
H	2.870766	3.672399	-2.661521
H	0.579736	4.614537	-2.759731
H	5.302750	-1.321281	-0.689624
H	4.059598	-1.942695	-1.793026
H	4.280261	-2.681990	-0.188406

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	C10	1.729985
Cl2	C16	1.727641
O3	N4	1.360430
O3	C19	1.415375
N4	C7	1.269785
N5	C18	1.327059
N5	C13	1.325896
C6	C9	1.506033
C6	H21	1.089166
C6	H20	1.090438
C6	C7	1.508003
C7	C8	1.481527
C8	C11	1.391594
C8	C10	1.391653
C9	C12	1.390098
C9	C13	1.391823
C10	C14	1.384781
C11	H22	1.081829
C11	C15	1.384666
C12	H23	1.082849
C12	C17	1.385349
C13	H24	1.086141
C14	H25	1.081090
C14	C16	1.385557
C15	H26	1.081024
C15	C16	1.384747
C17	C18	1.386380
C17	H27	1.081498
C18	H28	1.084266
C19	H29	1.088627
C19	H30	1.092335
C19	H31	1.092574

Solvation input


CPCM Dielectric	-0.01809021Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1645.86338771	Eh
Nuclear Repulsion	1607.14936104	Eh
Electronic Energy	-3253.01274875	Eh
One Electron Energy	-5450.07609187	Eh
Two Electron Energy	2197.06334312	Eh
Potential Energy	-3287.31234872	Eh
Kinetic Energy	1641.44896101	Eh
Virial Ratio	2.00268935
Dispersion correction	-0.015620420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21786	-21.65563	1.56223
y	9.18412	-9.24750	-0.06337
z	-10.73773	10.28554	-0.45219
μ [Debye]			4.13700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86338771	Eh
Final Single Point Energy	-1645.87900813
CPCM Dielectric	-0.01809021	Eh
Nuclear Repulsion	1607.14936104	Eh
Dispersion correction	-0.015620420	Eh

Report data

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