pyrifenox_E_CONF49_water

Title:	pyrifenox_E_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212965
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_CONF49_water
Cl	-0.096221	-1.219525	2.791877
Cl	-4.431684	-1.486678	-0.342458
O	3.550810	-1.087615	-0.115253
N	2.232016	-1.419009	-0.196081
N	-0.325479	3.495333	-0.750685
C	1.824158	0.826717	0.804624
C	1.449100	-0.523997	0.257482
C	0.001354	-0.812910	0.121355
C	1.356783	1.892318	-0.148656
C	-0.804488	-1.094746	1.218890
C	-0.603683	-0.752287	-1.129706
C	2.067880	2.197636	-1.302467
C	0.164855	2.572062	0.066945
C	-2.167697	-1.305192	1.093201
C	-1.962874	-0.961449	-1.289085
C	-2.731906	-1.231243	-0.169559
C	1.570447	3.161393	-2.163552
C	0.371978	3.779290	-1.844579
C	4.349834	-2.137709	-0.630342
H	1.342854	0.968893	1.774251
H	2.896828	0.905567	0.968830
H	0.000223	-0.528567	-1.998549
H	2.999579	1.691072	-1.523114
H	-0.421994	2.358321	0.954344
H	-2.772799	-1.527365	1.960394
H	-2.410540	-0.907674	-2.271026
H	2.098598	3.431492	-3.066941
H	-0.040106	4.537904	-2.499062
H	4.128135	-2.338863	-1.680202
H	4.231025	-3.058396	-0.055180
H	5.381015	-1.800786	-0.546384

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	1.729595
Cl2	C16	1.727538
O3	C19	1.416493
O3	N4	1.362194
N4	C7	1.272684
N5	C18	1.328037
N5	C13	1.327168
C6	C7	1.504813
C6	C9	1.504223
C6	H20	1.091808
C6	H21	1.088027
C7	C8	1.482555
C8	C11	1.391006
C8	C10	1.390466
C9	C12	1.389301
C9	C13	1.388967
C10	C14	1.385072
C11	C15	1.384395
C11	H22	1.081500
C12	C17	1.384823
C12	H23	1.083215
C13	H24	1.085152
C14	C16	1.385050
C14	H25	1.080524
C15	C16	1.384752
C15	H26	1.080511
C17	C18	1.385593
C17	H27	1.080744
C18	H28	1.083354
C19	H30	1.092058
C19	H29	1.091705
C19	H31	1.088072

Solvation input


CPCM Dielectric	-0.02137641Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85637644	Eh
Nuclear Repulsion	1615.74885193	Eh
Electronic Energy	-3261.60522837	Eh
One Electron Energy	-5467.34791059	Eh
Two Electron Energy	2205.74268222	Eh
Potential Energy	-3287.31874057	Eh
Kinetic Energy	1641.46236413	Eh
Virial Ratio	2.00267689
Dispersion correction	-0.015860368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51756	-20.96162	1.55595
y	7.51074	-7.62176	-0.11102
z	-10.84910	10.00380	-0.84530
μ [Debye]			4.50969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85637644	Eh
Final Single Point Energy	-1645.87223681
CPCM Dielectric	-0.02137641	Eh
Nuclear Repulsion	1615.74885193	Eh
Dispersion correction	-0.015860368	Eh

Report data

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