pyrifenox_Z_CONF34_octanol

Title:	pyrifenox_Z_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212869
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_CONF34_octanol
Cl	-0.954907	0.714201	2.172813
Cl	-5.323059	-0.943235	-0.455158
O	0.889860	-2.220071	0.064300
N	1.451599	-0.998317	-0.145029
N	4.450207	1.805729	1.029952
C	1.094594	1.322012	-0.580663
C	0.601166	-0.073277	-0.314345
C	-0.864592	-0.297562	-0.330377
C	2.578244	1.469977	-0.432577
C	-1.671740	0.047671	0.746317
C	-1.472096	-0.862288	-1.447362
C	3.441446	1.345239	-1.511672
C	3.146614	1.701243	0.815438
C	-3.044595	-0.140417	0.722872
C	-2.839988	-1.064893	-1.499519
C	-3.613241	-0.698514	-0.409308
C	4.807170	1.456172	-1.302687
C	5.262208	1.681538	-0.013652
C	1.905725	-3.192995	0.217581
H	0.781867	1.603598	-1.591149
H	0.573036	2.014218	0.086169
H	-0.864886	-1.145428	-2.297181
H	3.051516	1.164396	-2.506241
H	2.506981	1.807686	1.686896
H	-3.653088	0.136869	1.572420
H	-3.292288	-1.504876	-2.377267
H	5.507918	1.366663	-2.121630
H	6.324752	1.767145	0.184744
H	2.537865	-2.988481	1.085036
H	2.534989	-3.268371	-0.672538
H	1.396088	-4.143020	0.369347

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	1.730030
Cl2	C16	1.727851
O3	C19	1.414941
O3	N4	1.360901
N4	C7	1.267913
N5	C18	1.328111
N5	C13	1.325250
C6	C7	1.503738
C6	C9	1.498346
C6	H20	1.094610
C6	H21	1.093543
C7	C8	1.482905
C8	C11	1.391270
C8	C10	1.389224
C9	C13	1.390708
C9	C12	1.387488
C10	C14	1.385878
C11	C15	1.383798
C11	H22	1.082157
C12	C17	1.386067
C12	H23	1.083475
C13	H24	1.086232
C14	C16	1.384436
C14	H25	1.081149
C15	C16	1.385898
C15	H26	1.081019
C17	C18	1.385446
C17	H27	1.081539
C18	H28	1.084292
C19	H30	1.092688
C19	H29	1.092660
C19	H31	1.088720

Solvation input


CPCM Dielectric	-0.02112114Eh
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	-1645.86304027	Eh
Nuclear Repulsion	1584.60903446	Eh
Electronic Energy	-3230.47207473	Eh
One Electron Energy	-5405.20942088	Eh
Two Electron Energy	2174.73734615	Eh
Potential Energy	-3287.31965587	Eh
Kinetic Energy	1641.45661561	Eh
Virial Ratio	2.00268446
Dispersion correction	-0.014651127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.68569	-25.03213	-0.34644
y	-2.62050	2.21922	-0.40128
z	-8.57749	6.72957	-1.84792
μ [Debye]			4.88650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86304027	Eh
Final Single Point Energy	-1645.87769139
CPCM Dielectric	-0.02112114	Eh
Nuclear Repulsion	1584.60903446	Eh
Dispersion correction	-0.014651127	Eh

Report data

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