pyrifenox_Z_CONF7_gas

Title:	pyrifenox_Z_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212896
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_CONF7_gas
Cl	-0.999166	-1.592741	2.405053
Cl	-4.309598	1.057152	-0.873314
O	0.704723	-2.944770	-0.904304
N	1.594841	-2.253745	-0.146916
N	3.558473	2.204545	-1.216461
C	2.031806	-0.299791	1.133279
C	1.128343	-1.161128	0.296342
C	-0.230439	-0.648463	-0.002077
C	2.306379	1.010692	0.446804
C	-1.270181	-0.771308	0.909609
C	-0.487008	0.010400	-1.199246
C	1.572703	2.156806	0.718776
C	3.285902	1.101775	-0.538293
C	-2.529942	-0.253076	0.655014
C	-1.734216	0.538931	-1.479429
C	-2.748210	0.401515	-0.544911
C	1.847002	3.318748	0.016030
C	2.849458	3.289884	-0.940762
C	1.279805	-4.157582	-1.334447
H	1.563934	-0.120096	2.104868
H	2.959506	-0.843846	1.315364
H	0.311403	0.118028	-1.921129
H	0.792890	2.140207	1.470854
H	3.879213	0.226098	-0.786482
H	-3.325122	-0.362772	1.378238
H	-1.916480	1.051666	-2.412952
H	1.295280	4.229484	0.204217
H	3.092639	4.180637	-1.509371
H	2.158544	-3.993180	-1.962897
H	0.513801	-4.662045	-1.920331
H	1.561492	-4.795047	-0.493175

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	1.727586
Cl2	C16	1.725005
O3	C19	1.409488
O3	N4	1.357742
N4	C7	1.268034
N5	C18	1.325395
N5	C13	1.322992
C6	C9	1.504661
C6	C7	1.502867
C6	H20	1.093243
C6	H21	1.090769
C7	C8	1.482622
C8	C11	1.390375
C8	C10	1.388282
C9	C13	1.392184
C9	C12	1.387742
C10	C14	1.385778
C11	C15	1.383248
C11	H22	1.081739
C12	C17	1.385352
C12	H23	1.083515
C13	H24	1.086474
C14	C16	1.384179
C14	H25	1.080462
C15	C16	1.385782
C15	H26	1.080547
C17	C18	1.386074
C17	H27	1.081319
C18	H28	1.084387
C19	H29	1.092776
C19	H31	1.092450
C19	H30	1.088350

Total SCF energy

	Value	Units
Total Energy	-1645.84621171	Eh
Nuclear Repulsion	1622.79503526	Eh
Electronic Energy	-3268.64124697	Eh
One Electron Energy	-5480.84729122	Eh
Two Electron Energy	2212.20604426	Eh
Potential Energy	-3287.33971634	Eh
Kinetic Energy	1641.49350463	Eh
Virial Ratio	2.00265167
Dispersion correction	-0.015943331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.37312	-19.67401	-0.30089
y	-1.53955	1.54037	0.00082
z	-6.14845	6.31539	0.16694
μ [Debye]			0.87462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84621171	Eh
Final Single Point Energy	-1645.86215504
Nuclear Repulsion	1622.79503526	Eh
Dispersion correction	-0.015943331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License