pyrifenox_E_CONF60_gas

Title:	pyrifenox_E_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213083
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_CONF60_gas
Cl	-0.161736	-2.222754	-2.085832
Cl	-4.541627	-1.924893	0.978793
O	3.250182	-0.287071	0.592510
N	1.995932	-0.756566	0.824320
N	0.185550	3.915960	-0.085323
C	1.444384	0.551777	-1.201891
C	1.153391	-0.375412	-0.046022
C	-0.245103	-0.789255	0.205408
C	1.456828	1.980220	-0.720890
C	-0.950125	-1.599373	-0.680081
C	-0.906390	-0.355608	1.350346
C	2.634328	2.657923	-0.433172
C	0.262654	2.671084	-0.527285
C	-2.268797	-1.955815	-0.453722
C	-2.224222	-0.696018	1.601481
C	-2.897838	-1.492177	0.689973
C	2.567004	3.964551	0.020892
C	1.319170	4.546659	0.183337
C	4.132903	-0.775865	1.577831
H	2.397824	0.297311	-1.665720
H	0.676518	0.431623	-1.965947
H	-0.372545	0.271064	2.051682
H	3.590359	2.169637	-0.568487
H	-0.683702	2.185181	-0.749644
H	-2.792024	-2.592614	-1.152542
H	-2.722511	-0.342987	2.493046
H	3.464905	4.523756	0.246606
H	1.229882	5.566584	0.540859
H	5.112032	-0.364547	1.338912
H	4.190924	-1.866311	1.564510
H	3.842892	-0.448877	2.578705

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	1.728091
Cl2	C16	1.724153
O3	C19	1.410310
O3	N4	1.359156
N4	C7	1.269901
N5	C18	1.324784
N5	C13	1.323250
C6	C7	1.510096
C6	C9	1.507304
C6	H20	1.090384
C6	H21	1.089879
C7	C8	1.479956
C8	C10	1.391919
C8	C11	1.391486
C9	C13	1.393136
C9	C12	1.388729
C10	C14	1.384625
C11	C15	1.384062
C11	H22	1.081471
C12	C17	1.384913
C12	H23	1.082002
C13	H24	1.086800
C14	C16	1.385168
C14	H25	1.080569
C15	C16	1.385090
C15	H26	1.080653
C17	C18	1.386480
C17	H27	1.081611
C18	H28	1.084454
C19	H31	1.092143
C19	H30	1.092070
C19	H29	1.088558

Total SCF energy

	Value	Units
Total Energy	-1645.84637546	Eh
Nuclear Repulsion	1597.95198899	Eh
Electronic Energy	-3243.79836445	Eh
One Electron Energy	-5431.23936796	Eh
Two Electron Energy	2187.44100352	Eh
Potential Energy	-3287.31884308	Eh
Kinetic Energy	1641.47246762	Eh
Virial Ratio	2.00266462
Dispersion correction	-0.015318825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20795	-22.05943	1.14852
y	14.72632	-14.75805	-0.03173
z	5.79864	-5.61567	0.18296
μ [Debye]			2.95722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84637546	Eh
Final Single Point Energy	-1645.86169429
Nuclear Repulsion	1597.95198899	Eh
Dispersion correction	-0.015318825	Eh

Report data

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