pyrifenox_E_CONF24_gas

Title:	pyrifenox_E_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213119
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_CONF24_gas
Cl	-0.368696	-1.637290	-2.349236
Cl	-4.320580	-0.983823	1.194601
O	3.600847	-1.294141	0.287249
N	2.275677	-1.470714	0.527428
N	1.373429	3.598614	0.912014
C	1.957227	0.440159	-1.034835
C	1.522757	-0.673774	-0.112665
C	0.075820	-0.801129	0.191373
C	1.331844	1.737879	-0.602857
C	-0.866759	-1.188754	-0.754167
C	-0.385072	-0.486485	1.465922
C	0.159901	2.221894	-1.167884
C	1.889427	2.477209	0.436009
C	-2.218738	-1.251943	-0.457756
C	-1.728366	-0.539628	1.790758
C	-2.638812	-0.919612	0.818549
C	-0.390547	3.395422	-0.680695
C	0.253211	4.043977	0.362042
C	4.346945	-2.231072	1.031875
H	3.042882	0.521675	-1.038992
H	1.656858	0.202914	-2.057170
H	0.332173	-0.179342	2.214825
H	-0.317939	1.683920	-1.978241
H	2.808025	2.134283	0.904700
H	-2.929578	-1.563892	-1.209410
H	-2.063650	-0.282703	2.785389
H	-1.302901	3.799890	-1.097063
H	-0.152446	4.962465	0.771634
H	5.392394	-2.041686	0.795843
H	4.098334	-3.257925	0.755369
H	4.195525	-2.108722	2.106846

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	1.730172
Cl2	C16	1.724495
O3	C19	1.410308
O3	N4	1.358286
N4	C7	1.269536
N5	C18	1.325030
N5	C13	1.323021
C6	C7	1.509970
C6	C9	1.503924
C6	H21	1.091639
C6	H20	1.088719
C7	C8	1.484010
C8	C11	1.391365
C8	C10	1.390235
C9	C13	1.391672
C9	C12	1.388156
C10	C14	1.385532
C11	C15	1.383033
C11	H22	1.081496
C12	C17	1.384743
C12	H23	1.083709
C13	H24	1.086780
C14	C16	1.384146
C14	H25	1.080551
C15	C16	1.385096
C15	H26	1.080609
C17	C18	1.386488
C17	H27	1.081363
C18	H28	1.084409
C19	H31	1.092456
C19	H30	1.092104
C19	H29	1.088367

Total SCF energy

	Value	Units
Total Energy	-1645.84532343	Eh
Nuclear Repulsion	1625.83883566	Eh
Electronic Energy	-3271.68415910	Eh
One Electron Energy	-5486.94694547	Eh
Two Electron Energy	2215.26278637	Eh
Potential Energy	-3287.32732384	Eh
Kinetic Energy	1641.48200041	Eh
Virial Ratio	2.00265816
Dispersion correction	-0.016090561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29916	-20.16603	0.13314
y	7.29272	-7.47627	-0.18355
z	4.26773	-4.55245	-0.28473
μ [Debye]			0.92518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84532343	Eh
Final Single Point Energy	-1645.861414
Nuclear Repulsion	1625.83883566	Eh
Dispersion correction	-0.016090561	Eh

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