pyrifenox_E_CONF66_gas

Title:	pyrifenox_E_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213077
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_CONF66_gas
Cl	-0.109000	-1.033962	2.881484
Cl	-4.614069	-2.205298	0.241771
O	3.119113	-0.527630	-0.630690
N	1.869589	-1.048599	-0.555905
N	2.811660	3.532141	-1.625685
C	1.436633	0.980182	0.782716
C	1.080145	-0.341402	0.144975
C	-0.317876	-0.822987	0.191385
C	1.491982	2.061360	-0.265833
C	-0.967199	-1.128228	1.384839
C	-1.036116	-0.983260	-0.990662
C	0.334376	2.564709	-0.846878
C	2.702674	2.590192	-0.702643
C	-2.285274	-1.552672	1.413078
C	-2.353162	-1.407457	-0.991649
C	-2.971155	-1.683071	0.217079
C	0.435504	3.546710	-1.817878
C	1.698448	3.995850	-2.172776
C	3.932530	-1.338362	-1.449855
H	0.690155	1.239745	1.532799
H	2.393817	0.906168	1.301128
H	-0.544470	-0.761570	-1.928083
H	-0.637874	2.196034	-0.540208
H	3.631498	2.227549	-0.275135
H	-2.763295	-1.790468	2.352583
H	-2.893310	-1.520844	-1.920768
H	-0.445840	3.961968	-2.287255
H	1.816582	4.767310	-2.925810
H	4.913737	-0.868109	-1.460867
H	3.551538	-1.390059	-2.471934
H	4.023966	-2.351780	-1.053389

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	1.727813
Cl2	C16	1.724093
O3	C19	1.410661
O3	N4	1.355844
N4	C7	1.270662
N5	C18	1.324226
N5	C13	1.323311
C6	C7	1.510093
C6	C9	1.507138
C6	H21	1.091068
C6	H20	1.089599
C7	C8	1.479372
C8	C10	1.392525
C8	C11	1.392405
C9	C13	1.391489
C9	C12	1.389613
C10	C14	1.385017
C11	C15	1.383674
C11	H22	1.081490
C12	C17	1.384700
C12	H23	1.084084
C13	H24	1.084890
C14	C16	1.384865
C14	H25	1.080611
C15	C16	1.385244
C15	H26	1.080684
C17	C18	1.386617
C17	H27	1.081444
C18	H28	1.084512
C19	H31	1.092045
C19	H30	1.092004
C19	H29	1.088130

Total SCF energy

	Value	Units
Total Energy	-1645.84617586	Eh
Nuclear Repulsion	1595.54447758	Eh
Electronic Energy	-3241.39065344	Eh
One Electron Energy	-5426.29840033	Eh
Two Electron Energy	2184.90774688	Eh
Potential Energy	-3287.32355372	Eh
Kinetic Energy	1641.47737786	Eh
Virial Ratio	2.00266150
Dispersion correction	-0.015260738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.29602	-19.63851	-0.34249
y	10.67642	-10.80836	-0.13193
z	-13.26356	13.05548	-0.20808
μ [Debye]			1.07240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84617586	Eh
Final Single Point Energy	-1645.8614366
Nuclear Repulsion	1595.54447758	Eh
Dispersion correction	-0.015260738	Eh

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