pyrifenox_E_CONF18_gas

Title:	pyrifenox_E_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213122
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_CONF18_gas
Cl	0.233064	0.414984	1.952495
Cl	-4.505381	-1.681412	0.634376
O	3.409559	-1.067460	-0.391659
N	2.132420	-1.372632	-0.038621
N	2.125094	3.509187	0.058055
C	1.503570	0.291061	-1.776276
C	1.258675	-0.738708	-0.703122
C	-0.155612	-0.986319	-0.333043
C	1.261417	1.661340	-1.201373
C	-0.715725	-0.498820	0.844948
C	-0.984304	-1.683203	-1.206604
C	0.018840	2.275405	-1.258325
C	2.275723	2.330889	-0.521893
C	-2.053038	-0.709849	1.148390
C	-2.318973	-1.911065	-0.924372
C	-2.842912	-1.418218	0.260124
C	-0.152962	3.507530	-0.649028
C	0.931168	4.081392	-0.004450
C	4.312602	-1.812748	0.394934
H	2.514406	0.212470	-2.172714
H	0.812842	0.112812	-2.604071
H	-0.567510	-2.069058	-2.128677
H	-0.807174	1.794333	-1.768936
H	3.259208	1.876844	-0.445430
H	-2.470304	-0.321930	2.066565
H	-2.942028	-2.465070	-1.611873
H	-1.107935	4.014427	-0.671661
H	0.833491	5.044866	0.483401
H	5.309026	-1.515253	0.073724
H	4.193783	-2.887542	0.241010
H	4.199041	-1.592861	1.458422

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	1.721017
Cl2	C16	1.724279
O3	C19	1.410556
O3	N4	1.359724
N4	C7	1.267616
N5	C18	1.325438
N5	C13	1.321898
C6	C7	1.507334
C6	C9	1.505595
C6	H21	1.092759
C6	H20	1.088636
C7	C8	1.482726
C8	C10	1.392496
C8	C11	1.391218
C9	C13	1.392410
C9	C12	1.387198
C10	C14	1.387450
C11	C15	1.383083
C11	H22	1.082968
C12	C17	1.385240
C12	H23	1.083722
C13	H24	1.085931
C14	C16	1.383728
C14	H25	1.080573
C15	C16	1.385800
C15	H26	1.080637
C17	C18	1.385690
C17	H27	1.081402
C18	H28	1.084353
C19	H30	1.092242
C19	H31	1.091903
C19	H29	1.088366

Total SCF energy

	Value	Units
Total Energy	-1645.84339277	Eh
Nuclear Repulsion	1640.59849279	Eh
Electronic Energy	-3286.44188556	Eh
One Electron Energy	-5516.73342917	Eh
Two Electron Energy	2230.29154361	Eh
Potential Energy	-3287.33100978	Eh
Kinetic Energy	1641.48761701	Eh
Virial Ratio	2.00265355
Dispersion correction	-0.016614994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09676	-18.33920	-0.24243
y	3.09686	-3.59517	-0.49832
z	-10.33460	9.42666	-0.90795
μ [Debye]			2.70372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84339277	Eh
Final Single Point Energy	-1645.86000776
Nuclear Repulsion	1640.59849279	Eh
Dispersion correction	-0.016614994	Eh

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