pyrifenox_Z_CONF15_gas

Title:	pyrifenox_Z_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212929
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_CONF15_gas
Cl	-0.651902	-1.310483	-2.690104
Cl	-4.382842	1.017082	0.374722
O	0.561899	-3.079193	0.685351
N	1.547235	-2.327489	0.130346
N	1.874662	3.272842	0.401044
C	2.165272	-0.262232	-0.864113
C	1.148648	-1.188148	-0.259001
C	-0.235487	-0.680704	-0.099734
C	2.353168	0.956905	-0.002789
C	-1.131867	-0.666550	-1.160299
C	-0.658253	-0.160178	1.118439
C	3.068443	0.896020	1.187000
C	1.777573	2.177769	-0.336992
C	-2.410241	-0.148259	-1.029014
C	-1.928120	0.364416	1.277762
C	-2.795979	0.365299	0.197223
C	3.179852	2.033899	1.967085
C	2.562925	3.197729	1.529007
C	1.072625	-4.340679	1.051392
H	3.105257	-0.804149	-0.979536
H	1.836882	0.035845	-1.863325
H	0.026750	-0.158041	1.955836
H	3.528541	-0.035541	1.496580
H	1.205505	2.269061	-1.256021
H	-3.091450	-0.148198	-1.867924
H	-2.239300	0.770332	2.229718
H	3.733362	2.024626	2.896246
H	2.627384	4.107791	2.115355
H	1.433943	-4.900854	0.185807
H	0.243402	-4.882167	1.502681
H	1.882630	-4.257404	1.780194

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	1.727808
Cl2	C16	1.724663
O3	C19	1.409317
O3	N4	1.357931
N4	C7	1.268290
N5	C13	1.324125
N5	C18	1.323499
C6	C9	1.504486
C6	C7	1.502333
C6	H21	1.093213
C6	H20	1.091132
C7	C8	1.482800
C8	C11	1.390548
C8	C10	1.388703
C9	C13	1.390507
C9	C12	1.389577
C10	C14	1.385677
C11	C15	1.383165
C11	H22	1.081881
C12	C17	1.384093
C12	H23	1.084129
C13	H24	1.086375
C14	C16	1.384266
C14	H25	1.080655
C15	C16	1.385909
C15	H26	1.080658
C17	C18	1.388168
C17	H27	1.081573
C18	H28	1.084515
C19	H31	1.092792
C19	H29	1.092513
C19	H30	1.088339

Total SCF energy

	Value	Units
Total Energy	-1645.84632419	Eh
Nuclear Repulsion	1622.64389591	Eh
Electronic Energy	-3268.49022010	Eh
One Electron Energy	-5480.66794912	Eh
Two Electron Energy	2212.17772903	Eh
Potential Energy	-3287.33129504	Eh
Kinetic Energy	1641.48497085	Eh
Virial Ratio	2.00265696
Dispersion correction	-0.015866485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.45795	-19.85715	0.60080
y	-4.61816	3.88946	-0.72870
z	10.82300	-10.12394	0.69906
μ [Debye]			2.98664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84632419	Eh
Final Single Point Energy	-1645.86219067
Nuclear Repulsion	1622.64389591	Eh
Dispersion correction	-0.015866485	Eh

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