aminocyclopyrachlor_CONF3_octanol

Title:	aminocyclopyrachlor_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377956
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H8ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

22
aminocyclopyrachlor_CONF3_octanol
Cl	-2.840637	-0.463011	-0.017682
O	-1.678142	2.239841	-1.025606
O	-0.707360	2.776306	0.920442
N	0.982562	0.584049	0.037891
N	0.891527	-1.770627	-0.004361
N	-1.085238	-2.918900	-0.046750
C	3.016149	-0.691830	0.050160
C	3.797531	0.341070	0.821737
C	3.824965	0.363227	-0.660877
C	1.544269	-0.618623	0.025843
C	-0.344064	0.619247	0.001244
C	-0.440772	-1.753646	-0.023802
C	-1.117980	-0.513156	-0.028646
C	-0.934565	1.998658	0.033256
H	3.407727	-1.700632	0.041374
H	4.673969	-0.007668	1.352220
H	3.229989	1.107916	1.333034
H	3.277719	1.145930	-1.170210
H	4.720489	0.029062	-1.168472
H	-2.087862	-2.979694	-0.021821
H	-0.557313	-3.774620	-0.012859
H	-2.049044	3.136219	-0.985746

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	C13	1.723422
O2	H22	0.970902
O2	C14	1.316155
O3	C14	1.201440
N4	C10	1.327434
N4	C11	1.327599
N5	C10	1.324424
N5	C12	1.332549
N6	C12	1.331796
N6	H21	1.006037
N6	H20	1.004775
C7	C8	1.507571
C7	H15	1.082170
C7	C10	1.473900
C7	C9	1.507615
C8	H17	1.082396
C8	C9	1.483033
C8	H16	1.082208
C9	H18	1.082369
C9	H19	1.082258
C11	C14	1.500830
C11	C13	1.371924
C12	C13	1.413312

Solvation input


CPCM Dielectric	-0.02785430Eh
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	-1084.67195099	Eh
Nuclear Repulsion	987.66241941	Eh
Electronic Energy	-2072.33437040	Eh
One Electron Energy	-3447.18812977	Eh
Two Electron Energy	1374.85375937	Eh
Potential Energy	-2166.14852657	Eh
Kinetic Energy	1081.47657558	Eh
Virial Ratio	2.00295464
Dispersion correction	-0.007957113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.51839	-18.37134	-0.85296
y	-2.18815	0.70772	-1.48044
z	-0.55666	-0.21928	-0.77594
μ [Debye]			4.76972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1084.67195099	Eh
Final Single Point Energy	-1084.67990811
CPCM Dielectric	-0.0278543	Eh
Nuclear Repulsion	987.66241941	Eh
Dispersion correction	-0.007957113	Eh

Report data

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