pyrifenox_Z_CONF3_octanol

Title:	pyrifenox_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212874
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF3_octanol
Cl	0.258847	-0.013121	1.942343
Cl	-4.528451	0.876392	-0.285902
O	0.480845	-3.007986	0.661754
N	1.433645	-2.403825	-0.100458
N	3.515110	2.005667	0.696777
C	1.969408	-0.584073	-1.540994
C	1.010346	-1.361701	-0.686376
C	-0.367143	-0.829940	-0.556634
C	2.239970	0.752217	-0.903034
C	-0.804742	-0.185519	0.595847
C	-1.248124	-0.928273	-1.627811
C	1.457923	1.870174	-1.159779
C	3.253447	0.885047	0.040875
C	-2.080049	0.347767	0.689091
C	-2.532454	-0.415203	-1.558021
C	-2.933387	0.220588	-0.394617
C	1.715904	3.046890	-0.473734
C	2.752373	3.063381	0.444958
C	1.052376	-4.062301	1.409585
H	2.893466	-1.152042	-1.654848
H	1.544399	-0.445032	-2.538559
H	-0.928299	-1.422883	-2.536223
H	0.656775	1.827446	-1.888069
H	3.885611	0.032853	0.273259
H	-2.400068	0.851729	1.590480
H	-3.205072	-0.511676	-2.398899
H	1.125502	3.936335	-0.647170
H	2.981084	3.968474	0.996558
H	1.817088	-3.702825	2.102478
H	1.485755	-4.832216	0.766359
H	0.238502	-4.501658	1.984133

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	1.724527
Cl2	C16	1.728041
O3	C19	1.413322
O3	N4	1.361545
N4	C7	1.268268
N5	C18	1.328134
N5	C13	1.324562
C6	C9	1.505280
C6	C7	1.501625
C6	H21	1.093207
C6	H20	1.090612
C7	C8	1.482255
C8	C10	1.391037
C8	C11	1.390402
C9	C13	1.391310
C9	C12	1.388288
C10	C14	1.385459
C11	C15	1.384780
C11	H22	1.082654
C12	C17	1.386316
C12	H23	1.083545
C13	H24	1.086217
C14	C16	1.385202
C14	H25	1.081153
C15	C16	1.385094
C15	H26	1.081110
C17	C18	1.385112
C17	H27	1.081558
C18	H28	1.084327
C19	H30	1.092852
C19	H29	1.092753
C19	H31	1.088821

Solvation input


CPCM Dielectric	-0.02091589Eh
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	-1645.86306669	Eh
Nuclear Repulsion	1657.36415724	Eh
Electronic Energy	-3303.22722393	Eh
One Electron Energy	-5550.72838016	Eh
Two Electron Energy	2247.50115623	Eh
Potential Energy	-3287.33023926	Eh
Kinetic Energy	1641.46717256	Eh
Virial Ratio	2.00267803
Dispersion correction	-0.016868091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18600	-16.01321	-0.82720
y	-6.57779	6.29983	-0.27796
z	-6.06137	4.62570	-1.43567
μ [Debye]			4.27044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86306669	Eh
Final Single Point Energy	-1645.87993478
CPCM Dielectric	-0.02091589	Eh
Nuclear Repulsion	1657.36415724	Eh
Dispersion correction	-0.016868091	Eh

Report data

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