pyrifenox_Z_CONF52_octanol

Title:	pyrifenox_Z_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212856
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_CONF52_octanol
Cl	-0.890601	-0.106113	-2.349470
Cl	-5.310430	-0.939186	0.560861
O	0.875677	-2.012040	-0.409476
N	1.440385	-0.822116	-0.068024
N	4.450768	2.273401	-0.668135
C	1.069961	1.406373	0.715365
C	0.590984	0.044047	0.300190
C	-0.870129	-0.200448	0.350487
C	2.555048	1.579962	0.628213
C	-1.638668	-0.295133	-0.805343
C	-1.513606	-0.326622	1.576262
C	3.400422	1.193222	1.659734
C	3.143304	2.113940	-0.511843
C	-3.004706	-0.517799	-0.754652
C	-2.877143	-0.555719	1.657215
C	-3.608399	-0.651804	0.485113
C	4.767813	1.356140	1.511051
C	5.244323	1.897458	0.326991
C	1.866283	-2.893868	-0.898054
H	0.561556	2.148398	0.091747
H	0.721705	1.601243	1.734856
H	-0.938138	-0.255104	2.490395
H	2.994277	0.771427	2.571443
H	2.518467	2.432115	-1.341395
H	-3.584395	-0.587035	-1.664571
H	-3.356373	-0.659065	2.620628
H	5.454571	1.068221	2.295466
H	6.309413	2.035417	0.177304
H	2.348125	-2.507332	-1.799311
H	1.351776	-3.820910	-1.145598
H	2.631354	-3.104664	-0.146585

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	1.726169
Cl2	C16	1.727783
O3	C19	1.413375
O3	N4	1.360663
N4	C7	1.267794
N5	C18	1.327154
N5	C13	1.326393
C6	C7	1.502572
C6	C9	1.497736
C6	H21	1.094814
C6	H20	1.094521
C7	C8	1.482282
C8	C10	1.391244
C8	C11	1.390146
C9	C13	1.389570
C9	C12	1.388618
C10	C14	1.384994
C11	C15	1.385017
C11	H22	1.082551
C12	C17	1.385066
C12	H23	1.083549
C13	H24	1.086192
C14	C16	1.385431
C14	H25	1.081104
C15	C16	1.384843
C15	H26	1.080975
C17	C18	1.386393
C17	H27	1.081592
C18	H28	1.084369
C19	H31	1.092920
C19	H29	1.092633
C19	H30	1.088762

Solvation input


CPCM Dielectric	-0.02160302Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86320452	Eh
Nuclear Repulsion	1587.10781316	Eh
Electronic Energy	-3232.97101767	Eh
One Electron Energy	-5410.25210338	Eh
Two Electron Energy	2177.28108571	Eh
Potential Energy	-3287.32390503	Eh
Kinetic Energy	1641.46070052	Eh
Virial Ratio	2.00268206
Dispersion correction	-0.014529861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.22891	-24.58882	-0.35991
y	0.55712	-0.95346	-0.39634
z	7.89325	-6.19343	1.69982
μ [Debye]			4.52984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86320452	Eh
Final Single Point Energy	-1645.87773438
CPCM Dielectric	-0.02160302	Eh
Nuclear Repulsion	1587.10781316	Eh
Dispersion correction	-0.014529861	Eh

Report data

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