pyrifenox_E_CONF26_gas

Title:	pyrifenox_E_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213117
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_CONF26_gas
Cl	0.128639	0.138868	2.561173
Cl	-4.362877	-1.268457	0.023762
O	3.584169	-1.751047	-0.174886
N	2.235542	-1.898937	-0.112637
N	0.091512	2.647930	-2.124280
C	2.265749	0.560968	0.117978
C	1.613543	-0.801027	0.042487
C	0.137431	-0.929653	0.072791
C	1.368987	1.677111	-0.336819
C	-0.633769	-0.493681	1.145177
C	-0.529737	-1.505504	-1.004141
C	1.002927	2.726557	0.492691
C	0.879948	1.704008	-1.641497
C	-2.014972	-0.592165	1.142010
C	-1.907610	-1.619581	-1.033876
C	-2.642894	-1.151028	0.042165
C	0.177619	3.725419	0.000542
C	-0.254929	3.637444	-1.312358
C	4.193508	-3.008358	-0.367999
H	2.610012	0.742823	1.139095
H	3.169722	0.543011	-0.495548
H	0.051850	-1.863528	-1.842734
H	1.357129	2.762770	1.515227
H	1.148227	0.909467	-2.333356
H	-2.589546	-0.248023	1.989841
H	-2.404096	-2.061150	-1.886074
H	-0.126303	4.555561	0.623527
H	-0.904430	4.398353	-1.730504
H	5.265048	-2.822510	-0.409101
H	3.875590	-3.474576	-1.303445
H	3.980244	-3.691598	0.456895

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	1.728129
Cl2	C16	1.724085
O3	C19	1.410467
O3	N4	1.358139
N4	C7	1.271359
N5	C18	1.326038
N5	C13	1.321249
C6	C7	1.511986
C6	C9	1.502264
C6	H20	1.092826
C6	H21	1.092659
C7	C8	1.482015
C8	C11	1.391582
C8	C10	1.390983
C9	C13	1.393581
C9	C12	1.386876
C10	C14	1.384713
C11	C15	1.382907
C11	H22	1.081510
C12	C17	1.386026
C12	H23	1.082751
C13	H24	1.087170
C14	C16	1.384295
C14	H25	1.080457
C15	C16	1.384936
C15	H26	1.080612
C17	C18	1.385115
C17	H27	1.081487
C18	H28	1.084288
C19	H30	1.092470
C19	H31	1.092130
C19	H29	1.088314

Total SCF energy

	Value	Units
Total Energy	-1645.84508527	Eh
Nuclear Repulsion	1636.93735814	Eh
Electronic Energy	-3282.78244341	Eh
One Electron Energy	-5509.37010309	Eh
Two Electron Energy	2226.58765968	Eh
Potential Energy	-3287.32329557	Eh
Kinetic Energy	1641.47821030	Eh
Virial Ratio	2.00266033
Dispersion correction	-0.016150702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24907	-19.49579	0.75328
y	1.56960	-1.64911	-0.07951
z	-8.12214	8.46397	0.34183
μ [Debye]			2.11229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84508527	Eh
Final Single Point Energy	-1645.86123598
Nuclear Repulsion	1636.93735814	Eh
Dispersion correction	-0.016150702	Eh

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