pyrifenox_E_CONF83_gas

Title:	pyrifenox_E_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213068
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_CONF83_gas
Cl	-1.591484	1.217425	0.004769
Cl	-4.306366	-3.312292	0.796872
O	2.981005	-0.609137	-0.808534
N	1.740720	-1.150919	-0.766518
N	2.636886	4.108134	0.422756
C	1.387530	0.609440	0.908926
C	0.966913	-0.553156	0.050712
C	-0.356593	-1.192900	0.218783
C	1.737350	1.890753	0.192066
C	-1.561438	-0.492603	0.248075
C	-0.424835	-2.580018	0.354105
C	1.512078	2.123891	-1.156093
C	2.305827	2.930392	0.923778
C	-2.777206	-1.133840	0.426071
C	-1.623999	-3.243997	0.528117
C	-2.798103	-2.509798	0.569526
C	1.854779	3.353430	-1.695624
C	2.413092	4.312767	-0.867104
C	3.771769	-1.283248	-1.762273
H	0.610416	0.813568	1.646887
H	2.263916	0.287285	1.481754
H	0.496400	-3.145054	0.328968
H	1.070259	1.361972	-1.785331
H	2.504963	2.792896	1.983687
H	-3.695545	-0.564573	0.439070
H	-1.645314	-4.318905	0.637351
H	1.691590	3.564313	-2.743796
H	2.692473	5.285258	-1.257122
H	3.364445	-1.182419	-2.770669
H	3.871987	-2.345045	-1.526050
H	4.752803	-0.814477	-1.726330

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	1.727512
Cl2	C16	1.723525
O3	C19	1.410444
O3	N4	1.354105
N4	C7	1.274348
N5	C18	1.325027
N5	C13	1.322006
C6	C9	1.509313
C6	C7	1.505018
C6	H21	1.095431
C6	H20	1.090945
C7	C8	1.479591
C8	C11	1.395373
C8	C10	1.393889
C9	C13	1.392630
C9	C12	1.386591
C10	C14	1.385987
C11	C15	1.381717
C11	H22	1.081005
C12	C17	1.385750
C12	H23	1.082435
C13	H24	1.087183
C14	C16	1.383574
C14	H25	1.080546
C15	C16	1.385382
C15	H26	1.080654
C17	C18	1.385094
C17	H27	1.081558
C18	H28	1.084392
C19	H30	1.092363
C19	H29	1.092219
C19	H31	1.087872

Total SCF energy

	Value	Units
Total Energy	-1645.84442376	Eh
Nuclear Repulsion	1600.37492313	Eh
Electronic Energy	-3246.21934689	Eh
One Electron Energy	-5436.07273103	Eh
Two Electron Energy	2189.85338414	Eh
Potential Energy	-3287.31639494	Eh
Kinetic Energy	1641.47197118	Eh
Virial Ratio	2.00266374
Dispersion correction	-0.015172853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99713	-24.72242	0.27471
y	4.85582	-5.82204	-0.96622
z	-5.83846	5.45245	-0.38601
μ [Debye]			2.73529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84442376	Eh
Final Single Point Energy	-1645.85959661
Nuclear Repulsion	1600.37492313	Eh
Dispersion correction	-0.015172853	Eh

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