pyrifenox_Z_CONF5_gas

Title:	pyrifenox_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212901
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_CONF5_gas
Cl	-0.992141	-1.580101	2.416487
Cl	-4.301829	1.083165	-0.850992
O	0.708484	-2.949522	-0.920724
N	1.595232	-2.260441	-0.158096
N	3.526498	2.206440	-1.223501
C	2.033425	-0.313921	1.130492
C	1.127101	-1.171549	0.292360
C	-0.231319	-0.654940	-0.001168
C	2.298857	1.000916	0.449227
C	-1.265640	-0.763715	0.918641
C	-0.491228	-0.000128	-1.199988
C	1.563428	2.142739	0.734140
C	3.267049	1.099967	-0.546147
C	-2.522731	-0.235701	0.670532
C	-1.735637	0.538327	-1.473634
C	-2.744029	0.414867	-0.530997
C	1.823979	3.308368	0.032464
C	2.814952	3.287221	-0.936485
C	1.286593	-4.162554	-1.347060
H	1.571628	-0.141166	2.106141
H	2.963342	-0.857237	1.302916
H	0.303055	0.098311	-1.927785
H	0.791950	2.119202	1.494646
H	3.861284	0.227851	-0.804664
H	-3.313454	-0.334501	1.400287
H	-1.919932	1.048709	-2.408099
H	1.269945	4.215701	0.230194
H	3.047489	4.181070	-1.504670
H	0.526301	-4.666090	-1.941083
H	1.559605	-4.801000	-0.503645
H	2.171802	-3.998004	-1.966310

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	1.727666
Cl2	C16	1.725039
O3	C19	1.409759
O3	N4	1.357482
N4	C7	1.267968
N5	C18	1.325430
N5	C13	1.323029
C6	C9	1.504451
C6	C7	1.503135
C6	H20	1.093157
C6	H21	1.090719
C7	C8	1.482683
C8	C11	1.390504
C8	C10	1.388417
C9	C13	1.392112
C9	C12	1.387729
C10	C14	1.385870
C11	C15	1.383246
C11	H22	1.081787
C12	C17	1.385253
C12	H23	1.083560
C13	H24	1.086523
C14	C16	1.384154
C14	H25	1.080531
C15	C16	1.385879
C15	H26	1.080592
C17	C18	1.386123
C17	H27	1.081344
C18	H28	1.084377
C19	H31	1.092768
C19	H30	1.092473
C19	H29	1.088327

Total SCF energy

	Value	Units
Total Energy	-1645.84617843	Eh
Nuclear Repulsion	1623.59547703	Eh
Electronic Energy	-3269.44165547	Eh
One Electron Energy	-5482.44614512	Eh
Two Electron Energy	2213.00448965	Eh
Potential Energy	-3287.33909984	Eh
Kinetic Energy	1641.49292141	Eh
Virial Ratio	2.00265201
Dispersion correction	-0.015972920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.32665	-19.62488	-0.29823
y	-1.67998	1.67092	-0.00906
z	-6.22362	6.39577	0.17215
μ [Debye]			0.87557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84617843	Eh
Final Single Point Energy	-1645.86215135
Nuclear Repulsion	1623.59547703	Eh
Dispersion correction	-0.015972920	Eh

Report data

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