pyrifenox_Z_CONF9_water

Title:	pyrifenox_Z_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434285
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF9_water
Cl	-0.423480	-1.399135	-2.665868
Cl	-4.335945	1.142443	-0.024180
O	0.504279	-2.977940	0.951918
N	1.541812	-2.278635	0.410831
N	3.259322	2.170162	1.946187
C	2.240158	-0.292686	-0.704789
C	1.181370	-1.172761	-0.104716
C	-0.206736	-0.656380	-0.080951
C	2.339961	0.996873	0.063758
C	-1.012216	-0.670706	-1.211966
C	-0.716233	-0.080123	1.078321
C	1.596401	2.119173	-0.277530
C	3.148620	1.084543	1.190666
C	-2.284901	-0.122203	-1.212672
C	-1.983474	0.474137	1.109814
C	-2.754143	0.448099	-0.041762
C	1.696848	3.258534	0.504140
C	2.539908	3.233758	1.602617
C	0.981688	-4.160063	1.569120
H	3.193178	-0.822485	-0.693898
H	1.996957	-0.082687	-1.749020
H	-0.105408	-0.050176	1.970724
H	0.949773	2.106799	-1.146580
H	3.743158	0.227868	1.491585
H	-2.894044	-0.143296	-2.105386
H	-2.358952	0.922548	2.018450
H	1.134806	4.151109	0.267507
H	2.640140	4.110073	2.231774
H	0.107081	-4.658053	1.982678
H	1.679269	-3.942129	2.380347
H	1.462746	-4.828529	0.851841

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	1.729465
Cl2	C16	1.727576
O3	C19	1.416429
O3	N4	1.363186
N4	C7	1.272267
N5	C13	1.327266
N5	C18	1.329223
C6	C7	1.501883
C6	H20	1.090437
C6	H21	1.092550
C6	C9	1.504522
C7	C8	1.481233
C8	C10	1.388596
C8	C11	1.391248
C9	C13	1.389797
C9	C12	1.388854
C10	C14	1.385851
C11	C15	1.383508
C11	H22	1.081844
C12	C17	1.385367
C12	H23	1.083295
C13	H24	1.085320
C14	C16	1.384364
C14	H25	1.080943
C15	H26	1.080590
C15	C16	1.385906
C17	H27	1.081007
C17	C18	1.384924
C18	H28	1.083426
C19	H29	1.088100
C19	H31	1.092132
C19	H30	1.091881

Solvation input


CPCM Dielectric	-0.02173952Eh
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	-1645.85658480	Eh
Nuclear Repulsion	1625.84733951	Eh
Electronic Energy	-3271.70392431	Eh
One Electron Energy	-5487.32042145	Eh
Two Electron Energy	2215.61649715	Eh
Potential Energy	-3287.31862820	Eh
Kinetic Energy	1641.46204341	Eh
Virial Ratio	2.00267721
Dispersion correction	-0.016087468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.27120	-17.76412	-0.49292
y	-2.29796	2.51182	0.21385
z	10.60755	-10.93065	-0.32311
μ [Debye]			1.59365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8565848	Eh
Final Single Point Energy	-1645.87267226
CPCM Dielectric	-0.02173952	Eh
Nuclear Repulsion	1625.84733951	Eh
Dispersion correction	-0.016087468	Eh

Report data

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