pyrifenox_Z_CONF42_gas

Title:	pyrifenox_Z_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212907
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_CONF42_gas
Cl	-0.628615	0.244971	-2.404884
Cl	-5.360810	-0.686871	-0.063783
O	0.878675	-2.087499	0.292298
N	1.423239	-0.849003	0.394000
N	4.520004	2.142287	1.692460
C	1.023324	1.507716	0.470853
C	0.562693	0.079784	0.364531
C	-0.899005	-0.142457	0.250811
C	2.511427	1.680079	0.465413
C	-1.547924	-0.064992	-0.974517
C	-1.666359	-0.405727	1.379129
C	3.253790	1.536437	-0.699563
C	3.206891	1.981659	1.628763
C	-2.918450	-0.230185	-1.087039
C	-3.037300	-0.575020	1.297289
C	-3.652932	-0.483918	0.059071
C	4.625604	1.703086	-0.649510
C	5.211076	2.003507	0.572715
C	1.904323	-3.055658	0.279970
H	0.572910	2.073134	-0.351498
H	0.594966	1.939465	1.381893
H	-1.177947	-0.481102	2.342062
H	2.758902	1.293927	-1.632449
H	2.665697	2.101753	2.563292
H	-3.402316	-0.165378	-2.051030
H	-3.620738	-0.777653	2.184212
H	5.234778	1.601393	-1.537245
H	6.284306	2.139979	0.648848
H	1.406427	-4.021167	0.215347
H	2.505861	-3.022700	1.191094
H	2.564727	-2.936485	-0.582138

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	1.728339
Cl2	C16	1.724277
O3	C19	1.410474
O3	N4	1.356748
N4	C7	1.266512
N5	C13	1.324434
N5	C18	1.323129
C6	C7	1.504153
C6	C9	1.498062
C6	H21	1.095396
C6	H20	1.094912
C7	C8	1.482864
C8	C11	1.389692
C8	C10	1.388714
C9	C12	1.388850
C9	C13	1.388526
C10	C14	1.385024
C11	C15	1.383776
C11	H22	1.082344
C12	C17	1.382805
C12	H23	1.083514
C13	H24	1.086581
C14	C16	1.384707
C14	H25	1.080558
C15	C16	1.385816
C15	H26	1.080783
C17	C18	1.388115
C17	H27	1.081438
C18	H28	1.084548
C19	H31	1.092504
C19	H30	1.092283
C19	H29	1.088248

Total SCF energy

	Value	Units
Total Energy	-1645.84458447	Eh
Nuclear Repulsion	1584.69738727	Eh
Electronic Energy	-3230.54197174	Eh
One Electron Energy	-5404.77808031	Eh
Two Electron Energy	2174.23610857	Eh
Potential Energy	-3287.33201127	Eh
Kinetic Energy	1641.48742680	Eh
Virial Ratio	2.00265440
Dispersion correction	-0.014677450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32808	-23.68523	-0.35714
y	-0.69716	0.32158	-0.37558
z	7.69008	-7.96971	-0.27963
μ [Debye]			1.49686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84458447	Eh
Final Single Point Energy	-1645.85926192
Nuclear Repulsion	1584.69738727	Eh
Dispersion correction	-0.014677450	Eh

Report data

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