pyrifenox_Z_CONF22_gas

Title:	pyrifenox_Z_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212921
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_CONF22_gas
Cl	-0.879775	-1.277890	-2.594460
Cl	-4.369943	0.935420	0.820003
O	0.735077	-2.937900	0.582696
N	1.633480	-2.148257	-0.059631
N	2.055483	3.373956	0.511471
C	2.077901	-0.045984	-1.070565
C	1.160040	-1.017869	-0.385689
C	-0.217735	-0.564878	-0.079924
C	2.415819	1.097367	-0.152263
C	-1.224975	-0.622374	-1.034112
C	-0.528317	-0.033161	1.166227
C	3.306221	0.930159	0.901244
C	1.820935	2.346191	-0.290204
C	-2.506240	-0.165754	-0.771606
C	-1.798792	0.432489	1.455242
C	-2.779821	0.360242	0.479470
C	3.563734	1.997185	1.743751
C	2.910770	3.198669	1.505783
C	1.322264	-4.181996	0.887919
H	2.983275	-0.573488	-1.374528
H	1.599236	0.331023	-1.977892
H	0.243585	0.022627	1.921985
H	3.787123	-0.028527	1.057263
H	1.112765	2.518646	-1.095365
H	-3.275207	-0.222485	-1.528573
H	-2.023537	0.847842	2.427098
H	4.256071	1.905435	2.569378
H	3.088402	4.055788	2.146022
H	2.180392	-4.075571	1.556288
H	1.639955	-4.714526	-0.011558
H	0.551402	-4.763047	1.390319

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	1.727296
Cl2	C16	1.724900
O3	C19	1.409157
O3	N4	1.357663
N4	C7	1.268163
N5	C13	1.324385
N5	C18	1.323215
C6	C9	1.504898
C6	C7	1.502027
C6	H21	1.092930
C6	H20	1.091034
C7	C8	1.482214
C8	C11	1.389992
C8	C10	1.388637
C9	C13	1.390135
C9	C12	1.389479
C10	C14	1.385298
C11	C15	1.383642
C11	H22	1.081719
C12	C17	1.383718
C12	H23	1.083830
C13	H24	1.086062
C14	C16	1.384453
C14	H25	1.080522
C15	C16	1.385557
C15	H26	1.080524
C17	C18	1.388004
C17	H27	1.081392
C18	H28	1.084487
C19	H29	1.092898
C19	H30	1.092508
C19	H31	1.088234

Total SCF energy

	Value	Units
Total Energy	-1645.84637868	Eh
Nuclear Repulsion	1618.14806865	Eh
Electronic Energy	-3263.99444733	Eh
One Electron Energy	-5471.66479391	Eh
Two Electron Energy	2207.67034658	Eh
Potential Energy	-3287.33973395	Eh
Kinetic Energy	1641.49335527	Eh
Virial Ratio	2.00265187
Dispersion correction	-0.015733571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99112	-21.31371	0.67741
y	-3.92744	3.19198	-0.73547
z	8.68035	-8.13026	0.55009
μ [Debye]			2.90076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84637868	Eh
Final Single Point Energy	-1645.86211226
Nuclear Repulsion	1618.14806865	Eh
Dispersion correction	-0.015733571	Eh

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