pyrifenox_Z_CONF34_gas

Title:	pyrifenox_Z_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212912
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_CONF34_gas
Cl	-0.898334	0.667283	2.163329
Cl	-5.336526	-0.865876	-0.417752
O	0.894013	-2.258208	0.017210
N	1.455967	-1.041278	-0.193099
N	4.424827	1.836938	1.039772
C	1.102342	1.282138	-0.611775
C	0.606235	-0.114939	-0.351874
C	-0.862345	-0.322730	-0.348330
C	2.582565	1.446572	-0.445290
C	-1.646428	0.027145	0.743684
C	-1.499673	-0.861600	-1.460444
C	3.461541	1.344255	-1.511930
C	3.130703	1.691470	0.809785
C	-3.022872	-0.133153	0.735670
C	-2.871958	-1.032299	-1.496680
C	-3.624316	-0.662931	-0.392889
C	4.820053	1.495368	-1.287210
C	5.250230	1.739422	0.007432
C	1.907208	-3.215337	0.233793
H	0.797097	1.571745	-1.623058
H	0.569959	1.967104	0.054416
H	-0.905399	-1.153768	-2.316224
H	3.087619	1.149160	-2.510054
H	2.477022	1.771353	1.674060
H	-3.612465	0.144962	1.597487
H	-3.351557	-1.451826	-2.369641
H	5.533091	1.425403	-2.097307
H	6.305929	1.865212	0.221819
H	2.511283	-2.974749	1.110960
H	2.566880	-3.312759	-0.631698
H	1.396683	-4.161556	0.401323

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	1.727661
Cl2	C16	1.724375
O3	C19	1.410521
O3	N4	1.356813
N4	C7	1.267027
N5	C18	1.325340
N5	C13	1.322427
C6	C7	1.505156
C6	C9	1.498605
C6	H20	1.095326
C6	H21	1.093810
C7	C8	1.483212
C8	C11	1.390455
C8	C10	1.389134
C9	C13	1.391274
C9	C12	1.385925
C10	C14	1.385770
C11	C15	1.383336
C11	H22	1.082074
C12	C17	1.385240
C12	H23	1.083573
C13	H24	1.086578
C14	C16	1.384213
C14	H25	1.080600
C15	C16	1.385940
C15	H26	1.080777
C17	C18	1.385898
C17	H27	1.081469
C18	H28	1.084567
C19	H30	1.092581
C19	H29	1.091884
C19	H31	1.088133

Total SCF energy

	Value	Units
Total Energy	-1645.84419634	Eh
Nuclear Repulsion	1584.91790120	Eh
Electronic Energy	-3230.76209754	Eh
One Electron Energy	-5405.29680693	Eh
Two Electron Energy	2174.53470939	Eh
Potential Energy	-3287.32902945	Eh
Kinetic Energy	1641.48483311	Eh
Virial Ratio	2.00265574
Dispersion correction	-0.014640514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56306	-24.77424	-0.21117
y	-2.64002	2.19571	-0.44431
z	-8.50957	7.31846	-1.19111
μ [Debye]			3.27562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84419634	Eh
Final Single Point Energy	-1645.85883685
Nuclear Repulsion	1584.9179012	Eh
Dispersion correction	-0.014640514	Eh

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