chlozolinate_CONF1_octanol

Title:	chlozolinate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397519
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF1_octanol
Cl	3.597101	-2.708189	-0.452973
Cl	3.979324	2.640634	-0.265241
O	-2.298549	-0.205658	1.786844
O	-3.042708	-1.087267	-0.626218
O	-1.135151	1.687541	-0.889956
O	-4.601488	0.528883	-0.619196
O	-0.461886	-1.225892	2.535130
N	-0.397668	0.233515	0.743468
C	-2.643118	0.733597	0.772699
C	-1.320357	0.989430	0.065779
C	-3.228320	1.987423	1.376059
C	-3.571566	0.049480	-0.236712
C	-0.995728	-0.482358	1.771640
C	0.972202	0.141135	0.406486
C	1.713272	1.306602	0.287538
C	1.531982	-1.105574	0.171136
C	-3.665754	-1.813331	-1.709063
C	2.871275	-1.166803	-0.173205
C	3.042256	1.201988	-0.086262
C	3.643156	-0.024854	-0.314696
C	-3.280408	-1.230974	-3.047173
H	-3.443332	2.718541	0.599333
H	-4.153017	1.762777	1.906349
H	-2.522558	2.431790	2.077649
H	1.270442	2.271860	0.491039
H	0.938074	-2.006157	0.242178
H	-3.290359	-2.828773	-1.601521
H	-4.746773	-1.833898	-1.568500
H	4.685081	-0.089577	-0.596262
H	-3.689916	-1.861744	-3.837084
H	-3.672682	-0.224598	-3.191760
H	-2.197451	-1.204657	-3.171076

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	C18	1.726547
Cl2	C19	1.726219
O3	C9	1.424576
O3	C13	1.331967
O4	C17	1.444960
O4	C12	1.312859
O5	C10	1.197952
O6	C12	1.198691
O7	C13	1.191951
N8	C10	1.371869
N8	C14	1.413731
N8	C13	1.388268
C9	C10	1.521474
C9	C11	1.509498
C9	C12	1.532626
C11	H24	1.089858
C11	H23	1.089375
C11	H22	1.088148
C14	C15	1.386235
C14	C16	1.386732
C15	H25	1.081311
C15	C19	1.384510
C16	H26	1.081121
C16	C18	1.384206
C17	H27	1.087938
C17	H28	1.090313
C17	C21	1.509361
C18	C20	1.385593
C19	C20	1.385065
C20	H29	1.081238
C21	H32	1.090340
C21	H31	1.089760
C21	H30	1.090654

Solvation input


CPCM Dielectric	-0.02903217Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1853.47343572	Eh
Nuclear Repulsion	1974.72941366	Eh
Electronic Energy	-3828.20284938	Eh
One Electron Energy	-6469.42401260	Eh
Two Electron Energy	2641.22116322	Eh
Potential Energy	-3701.91508814	Eh
Kinetic Energy	1848.44165242	Eh
Virial Ratio	2.00272218
Dispersion correction	-0.016703407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83524	29.49897	-0.33627
y	-0.77466	0.59563	-0.17902
z	-7.17530	6.60232	-0.57297
μ [Debye]			1.74891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47343572	Eh
Final Single Point Energy	-1853.49013913
CPCM Dielectric	-0.02903217	Eh
Nuclear Repulsion	1974.72941366	Eh
Dispersion correction	-0.016703407	Eh

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