pyrifenox_E_CONF40_gas

Title:	pyrifenox_E_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213105
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_E_CONF40_gas
Cl	-0.415090	-2.319409	-2.039364
Cl	-4.441816	-1.400264	1.369075
O	3.435216	-0.790011	0.222779
N	2.158812	-1.116743	0.558944
N	2.286735	3.702638	0.269516
C	1.536770	0.377008	-1.325746
C	1.284529	-0.584073	-0.190779
C	-0.123855	-0.829730	0.197569
C	1.349017	1.786007	-0.827021
C	-0.995192	-1.571083	-0.593942
C	-0.626046	-0.280509	1.372717
C	0.121219	2.429878	-0.903173
C	2.395702	2.479662	-0.223595
C	-2.322698	-1.755880	-0.244437
C	-1.947896	-0.448683	1.746678
C	-2.788841	-1.184022	0.927757
C	-0.005067	3.710560	-0.390393
C	1.107711	4.301952	0.186827
C	4.338305	-1.483132	1.055984
H	2.537681	0.242158	-1.732964
H	0.830275	0.176866	-2.132354
H	0.037786	0.298545	2.000137
H	-0.727295	1.934622	-1.360459
H	3.370798	2.010908	-0.137650
H	-2.977770	-2.343627	-0.871320
H	-2.320104	-0.010662	2.661787
H	-0.945994	4.241568	-0.437195
H	1.047171	5.303702	0.597854
H	4.188132	-1.235810	2.109046
H	5.334351	-1.165254	0.753636
H	4.255488	-2.565128	0.931360

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	1.727934
Cl2	C16	1.724485
O3	C19	1.410751
O3	N4	1.359768
N4	C7	1.268934
N5	C18	1.325184
N5	C13	1.323141
C6	C7	1.508460
C6	C9	1.506405
C6	H21	1.090783
C6	H20	1.088960
C7	C8	1.481454
C8	C10	1.391159
C8	C11	1.390975
C9	C13	1.393137
C9	C12	1.388473
C10	C14	1.385127
C11	C15	1.383986
C11	H22	1.081495
C12	C17	1.385293
C12	H23	1.083681
C13	H24	1.085324
C14	C16	1.385045
C14	H25	1.080531
C15	C16	1.385115
C15	H26	1.080660
C17	C18	1.386074
C17	H27	1.081436
C18	H28	1.084487
C19	H31	1.092294
C19	H29	1.092090
C19	H30	1.088379

Total SCF energy

	Value	Units
Total Energy	-1645.84637616	Eh
Nuclear Repulsion	1607.21228702	Eh
Electronic Energy	-3253.05866318	Eh
One Electron Energy	-5449.63999334	Eh
Two Electron Energy	2196.58133016	Eh
Potential Energy	-3287.32465012	Eh
Kinetic Energy	1641.47827396	Eh
Virial Ratio	2.00266108
Dispersion correction	-0.015614397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32886	-20.51403	-0.18517
y	11.97861	-12.03569	-0.05708
z	3.04671	-3.17027	-0.12356
μ [Debye]			0.58413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84637616	Eh
Final Single Point Energy	-1645.86199055
Nuclear Repulsion	1607.21228702	Eh
Dispersion correction	-0.015614397	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License