pyrifenox_Z_CONF13_gas

Title:	pyrifenox_Z_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212931
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_CONF13_gas
Cl	-0.765422	-1.360549	-2.633951
Cl	-4.404663	0.968640	0.538410
O	0.656481	-2.985632	0.671947
N	1.595329	-2.219662	0.058078
N	1.932290	3.307761	0.520278
C	2.112159	-0.144745	-0.976394
C	1.150983	-1.093255	-0.318061
C	-0.235892	-0.618780	-0.096589
C	2.388807	1.030330	-0.077783
C	-1.187488	-0.674370	-1.106017
C	-0.608534	-0.063173	1.121727
C	3.248234	0.916786	1.007691
C	1.758825	2.255433	-0.264635
C	-2.473300	-0.191627	-0.925028
C	-1.885002	0.428462	1.329771
C	-2.809120	0.358817	0.299835
C	3.442360	2.010398	1.833252
C	2.758331	3.183278	1.546523
C	1.204222	-4.240789	1.003599
H	3.034622	-0.680394	-1.203415
H	1.692004	0.200015	-1.924535
H	0.119574	-0.008271	1.919700
H	3.754862	-0.021329	1.201635
H	1.072617	2.386489	-1.096135
H	-3.198034	-0.246737	-1.724346
H	-2.158145	0.862436	2.280783
H	4.109313	1.960079	2.682881
H	2.885237	4.059913	2.172105
H	0.404931	-4.799448	1.486851
H	2.044712	-4.150432	1.696322
H	1.534651	-4.787802	0.117721

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	1.727300
Cl2	C16	1.724691
O3	C19	1.409054
O3	N4	1.358301
N4	C7	1.267958
N5	C13	1.324225
N5	C18	1.323261
C6	C9	1.504938
C6	C7	1.502309
C6	H21	1.092868
C6	H20	1.090595
C7	C8	1.482430
C8	C11	1.389912
C8	C10	1.388370
C9	C13	1.390204
C9	C12	1.389158
C10	C14	1.385320
C11	C15	1.383603
C11	H22	1.081627
C12	C17	1.383916
C12	H23	1.083672
C13	H24	1.086025
C14	C16	1.384216
C14	H25	1.080364
C15	C16	1.385501
C15	H26	1.080446
C17	C18	1.387716
C17	H27	1.081308
C18	H28	1.084411
C19	H30	1.092910
C19	H31	1.092331
C19	H29	1.088347

Total SCF energy

	Value	Units
Total Energy	-1645.84629812	Eh
Nuclear Repulsion	1620.07979932	Eh
Electronic Energy	-3265.92609744	Eh
One Electron Energy	-5475.53753822	Eh
Two Electron Energy	2209.61144079	Eh
Potential Energy	-3287.34425982	Eh
Kinetic Energy	1641.49796170	Eh
Virial Ratio	2.00264901
Dispersion correction	-0.015805092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36252	-20.69861	0.66391
y	-4.01333	3.29560	-0.71773
z	9.82471	-9.23796	0.58675
μ [Debye]			2.89831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84629812	Eh
Final Single Point Energy	-1645.86210321
Nuclear Repulsion	1620.07979932	Eh
Dispersion correction	-0.015805092	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License