pyrifenox_Z_CONF16_gas

Title:	pyrifenox_Z_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212928
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_CONF16_gas
Cl	-0.800845	-1.409636	-2.603683
Cl	-4.410375	0.948683	0.582038
O	0.672797	-2.976312	0.653909
N	1.602067	-2.203390	0.034982
N	1.983759	3.330333	0.514710
C	2.101348	-0.121333	-0.992452
C	1.150175	-1.075792	-0.328586
C	-0.236598	-0.608646	-0.092108
C	2.394226	1.044905	-0.087584
C	-1.205126	-0.696739	-1.083478
C	-0.592995	-0.028425	1.119691
C	3.242759	0.908410	1.004500
C	1.793022	2.284456	-0.275205
C	-2.492569	-0.223450	-0.890105
C	-1.870866	0.454743	1.339500
C	-2.812454	0.351143	0.328288
C	3.454513	1.994572	1.835361
C	2.799026	3.183911	1.546900
C	1.230642	-4.229896	0.975256
H	3.019801	-0.656202	-1.238835
H	1.666780	0.232232	-1.931056
H	0.148373	0.052097	1.903393
H	3.726628	-0.041853	1.199508
H	1.117352	2.433991	-1.112495
H	-3.230899	-0.303863	-1.674982
H	-2.131297	0.908472	2.284996
H	4.113361	1.926220	2.690368
H	2.939451	4.055017	2.177395
H	2.086074	-4.135702	1.648884
H	1.543368	-4.777601	0.082995
H	0.443908	-4.790063	1.476929

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	1.727046
Cl2	C16	1.724759
O3	C19	1.409229
O3	N4	1.357948
N4	C7	1.268016
N5	C13	1.324464
N5	C18	1.323448
C6	C9	1.504884
C6	C7	1.502145
C6	H21	1.093085
C6	H20	1.091029
C7	C8	1.482325
C8	C11	1.390012
C8	C10	1.388748
C9	C13	1.390372
C9	C12	1.389707
C10	C14	1.385245
C11	C15	1.383735
C11	H22	1.081804
C12	C17	1.383805
C12	H23	1.084047
C13	H24	1.086253
C14	C16	1.384545
C14	H25	1.080569
C15	C16	1.385594
C15	H26	1.080582
C17	C18	1.388308
C17	H27	1.081568
C18	H28	1.084467
C19	H29	1.092891
C19	H30	1.092661
C19	H31	1.088308

Total SCF energy

	Value	Units
Total Energy	-1645.84633768	Eh
Nuclear Repulsion	1619.09496549	Eh
Electronic Energy	-3264.94130317	Eh
One Electron Energy	-5473.56435292	Eh
Two Electron Energy	2208.62304975	Eh
Potential Energy	-3287.33469689	Eh
Kinetic Energy	1641.48835921	Eh
Virial Ratio	2.00265489
Dispersion correction	-0.015784945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53094	-20.87055	0.66039
y	-3.78103	3.06610	-0.71493
z	9.56803	-8.98823	0.57980
μ [Debye]			2.87954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84633768	Eh
Final Single Point Energy	-1645.86212263
Nuclear Repulsion	1619.09496549	Eh
Dispersion correction	-0.015784945	Eh

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