pyrifenox_E_CONF27_gas

Title:	pyrifenox_E_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213116
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_E_CONF27_gas
Cl	0.157804	-1.271646	2.919285
Cl	-4.565884	-1.654198	0.425182
O	3.327451	-1.061290	-0.594893
N	2.025657	-1.429273	-0.459819
N	2.004738	3.055950	-2.246800
C	1.788861	0.745009	0.715786
C	1.324292	-0.585861	0.178641
C	-0.123251	-0.890909	0.257432
C	1.427059	1.823380	-0.271468
C	-0.762665	-1.174346	1.459960
C	-0.899779	-0.863348	-0.896617
C	0.214948	2.497645	-0.204434
C	2.280187	2.149268	-1.323323
C	-2.125713	-1.412995	1.524872
C	-2.263323	-1.097134	-0.861496
C	-2.866889	-1.366607	0.355745
C	-0.084597	3.448882	-1.165739
C	0.843719	3.689546	-2.166640
C	4.048600	-2.086573	-1.241624
H	1.299504	0.941905	1.670484
H	2.862025	0.735029	0.899964
H	-0.419132	-0.643649	-1.840219
H	-0.486419	2.280820	0.592705
H	3.235055	1.641806	-1.416113
H	-2.597981	-1.640509	2.469773
H	-2.849466	-1.067158	-1.768896
H	-1.017748	3.994819	-1.140739
H	0.643511	4.427362	-2.935799
H	4.062312	-3.006318	-0.652601
H	5.066890	-1.717949	-1.349641
H	3.640861	-2.305986	-2.230694

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	1.728109
Cl2	C16	1.724562
O3	C19	1.410504
O3	N4	1.359531
N4	C7	1.269208
N5	C18	1.325079
N5	C13	1.323161
C6	C7	1.508497
C6	C9	1.506139
C6	H20	1.090728
C6	H21	1.088899
C7	C8	1.481433
C8	C11	1.391253
C8	C10	1.391136
C9	C13	1.392993
C9	C12	1.388647
C10	C14	1.385304
C11	C15	1.383886
C11	H22	1.081515
C12	C17	1.385167
C12	H23	1.083679
C13	H24	1.085311
C14	C16	1.385046
C14	H25	1.080573
C15	C16	1.385129
C15	H26	1.080665
C17	C18	1.386179
C17	H27	1.081408
C18	H28	1.084464
C19	H29	1.092276
C19	H31	1.092086
C19	H30	1.088332

Total SCF energy

	Value	Units
Total Energy	-1645.84628901	Eh
Nuclear Repulsion	1607.60631808	Eh
Electronic Energy	-3253.45260709	Eh
One Electron Energy	-5450.42536701	Eh
Two Electron Energy	2196.97275992	Eh
Potential Energy	-3287.32412337	Eh
Kinetic Energy	1641.47783436	Eh
Virial Ratio	2.00266129
Dispersion correction	-0.015630841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57887	-18.72747	-0.14859
y	8.37528	-8.37418	0.00111
z	-12.31142	12.48118	0.16976
μ [Debye]			0.57346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84628901	Eh
Final Single Point Energy	-1645.86191985
Nuclear Repulsion	1607.60631808	Eh
Dispersion correction	-0.015630841	Eh

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