pyrifenox_E_CONF46_gas

Title:	pyrifenox_E_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213099
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF46_gas
Cl	-0.076232	-2.322646	-2.029052
Cl	-4.550861	-1.759518	0.856536
O	3.304738	-0.385141	0.699226
N	2.032194	-0.824742	0.892332
N	0.025922	3.795892	-0.325436
C	1.564700	0.469158	-1.167895
C	1.226866	-0.438275	-0.009711
C	-0.190915	-0.805018	0.206040
C	1.450223	1.904695	-0.724485
C	-0.891745	-1.621902	-0.676198
C	-0.877283	-0.305909	1.308548
C	2.543424	2.629733	-0.267782
C	0.216005	2.550166	-0.729397
C	-2.229796	-1.923936	-0.486716
C	-2.214532	-0.590989	1.522313
C	-2.882628	-1.396931	0.615426
C	2.358265	3.937281	0.148986
C	1.079827	4.472551	0.105434
C	4.141848	-0.888570	1.716506
H	2.566717	0.261122	-1.542332
H	0.870814	0.285180	-1.988126
H	-0.347485	0.329186	2.005273
H	3.525275	2.175759	-0.242622
H	-0.665583	2.024162	-1.085484
H	-2.750268	-2.566739	-1.182051
H	-2.731968	-0.187051	2.380672
H	3.188571	4.533176	0.502777
H	0.898724	5.492054	0.427828
H	4.175626	-1.980109	1.710931
H	3.825432	-0.549894	2.705446
H	5.137693	-0.501080	1.509230

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	1.728097
Cl2	C16	1.724124
O3	C19	1.410338
O3	N4	1.360113
N4	C7	1.269485
N5	C18	1.324474
N5	C13	1.323310
C6	C7	1.509621
C6	C9	1.506812
C6	H21	1.090002
C6	H20	1.089734
C7	C8	1.480254
C8	C10	1.391692
C8	C11	1.391307
C9	C13	1.392821
C9	C12	1.389009
C10	C14	1.384741
C11	C15	1.383908
C11	H22	1.081414
C12	C17	1.384796
C12	H23	1.082015
C13	H24	1.086589
C14	C16	1.385150
C14	H25	1.080545
C15	C16	1.385041
C15	H26	1.080595
C17	C18	1.386656
C17	H27	1.081511
C18	H28	1.084492
C19	H30	1.092164
C19	H29	1.092076
C19	H31	1.088494

Total SCF energy

	Value	Units
Total Energy	-1645.84645925	Eh
Nuclear Repulsion	1601.96388929	Eh
Electronic Energy	-3247.81034854	Eh
One Electron Energy	-5439.26182268	Eh
Two Electron Energy	2191.45147414	Eh
Potential Energy	-3287.32332990	Eh
Kinetic Energy	1641.47687065	Eh
Virial Ratio	2.00266199
Dispersion correction	-0.015436463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89718	-21.73839	1.15879
y	14.34285	-14.32947	0.01338
z	6.42199	-6.11178	0.31021
μ [Debye]			3.04932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84645925	Eh
Nuclear Repulsion	1601.96388929	Eh
Dispersion correction	-0.015436463	Eh

Report data

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