pyrifenox_E_CONF64_gas

Title:	pyrifenox_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213079
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_CONF64_gas
Cl	-0.720915	-2.009247	-2.205548
Cl	-4.444155	-1.889632	1.636771
O	3.217015	-0.428579	0.035440
N	2.004091	-0.878991	0.441576
N	2.923681	3.753340	-0.405488
C	1.195182	0.554993	-1.398523
C	1.047568	-0.431609	-0.265107
C	-0.304402	-0.822820	0.190624
C	1.416777	1.940013	-0.847033
C	-1.203093	-1.505879	-0.624616
C	-0.721017	-0.501461	1.479772
C	0.380488	2.661365	-0.266455
C	2.668716	2.546364	-0.884664
C	-2.476183	-1.838561	-0.192286
C	-1.986381	-0.823055	1.938031
C	-2.859332	-1.485888	1.090977
C	0.635971	3.923082	0.243444
C	1.925870	4.423382	0.150348
C	4.227490	-0.936381	0.878620
H	2.023941	0.268494	-2.047500
H	0.295265	0.548546	-2.012963
H	-0.032037	0.019425	2.130612
H	-0.618408	2.243117	-0.217662
H	3.505837	2.020815	-1.331687
H	-3.151850	-2.375708	-0.842384
H	-2.290856	-0.560157	2.941062
H	-0.148771	4.511741	0.698635
H	2.162499	5.409494	0.534700
H	4.096708	-0.603946	1.910561
H	5.166731	-0.542317	0.495708
H	4.260919	-2.027743	0.858729

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	1.727779
Cl2	C16	1.724113
O3	C19	1.410629
O3	N4	1.356098
N4	C7	1.270625
N5	C18	1.324212
N5	C13	1.323408
C6	C7	1.509902
C6	C9	1.507158
C6	H20	1.090914
C6	H21	1.089692
C7	C8	1.479378
C8	C10	1.392419
C8	C11	1.392387
C9	C13	1.391556
C9	C12	1.389717
C10	C14	1.385043
C11	C15	1.383680
C11	H22	1.081484
C12	C17	1.384629
C12	H23	1.084023
C13	H24	1.084805
C14	C16	1.384899
C14	H25	1.080593
C15	C16	1.385241
C15	H26	1.080690
C17	C18	1.386653
C17	H27	1.081452
C18	H28	1.084498
C19	H31	1.092055
C19	H29	1.092025
C19	H30	1.088155

Total SCF energy

	Value	Units
Total Energy	-1645.84621298	Eh
Nuclear Repulsion	1596.41587006	Eh
Electronic Energy	-3242.26208304	Eh
One Electron Energy	-5428.03870781	Eh
Two Electron Energy	2185.77662477	Eh
Potential Energy	-3287.32384736	Eh
Kinetic Energy	1641.47763438	Eh
Virial Ratio	2.00266137
Dispersion correction	-0.015287548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32792	-21.60579	-0.27787
y	13.69990	-13.73827	-0.03837
z	3.63138	-3.34076	0.29062
μ [Debye]			1.02667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84621298	Eh
Final Single Point Energy	-1645.86150053
Nuclear Repulsion	1596.41587006	Eh
Dispersion correction	-0.015287548	Eh

Report data

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