chlozolinate_CONF9_octanol

Title:	chlozolinate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397504
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_CONF9_octanol
Cl	4.130566	2.474152	0.609396
Cl	3.422639	-2.477103	-1.327640
O	-2.334412	-0.456435	1.645971
O	-3.019900	-0.675140	-0.929281
O	-1.067157	2.091773	-0.358183
O	-4.590606	0.869690	-0.516269
O	-0.547645	-1.730194	2.046163
N	-0.416923	0.169849	0.739517
C	-2.644294	0.720568	0.904548
C	-1.299058	1.134585	0.323650
C	-3.247606	1.779875	1.793706
C	-3.556735	0.318810	-0.262149
C	-1.048055	-0.779938	1.529729
C	0.952188	0.110173	0.390964
C	1.439888	-1.026647	-0.236087
C	1.766036	1.196893	0.667755
C	-3.701633	-1.160669	-2.107509
C	3.097416	1.128061	0.293161
C	2.782608	-1.064414	-0.569410
C	3.627147	0.005445	-0.320579
C	-2.814873	-2.190041	-2.755968
H	-4.191990	1.437128	2.213570
H	-2.567723	2.019677	2.610307
H	-3.431985	2.689062	1.224676
H	0.787199	-1.857779	-0.465079
H	1.374310	2.069467	1.172000
H	-4.660118	-1.588840	-1.810431
H	-3.891232	-0.323198	-2.780603
H	4.671610	-0.035242	-0.596953
H	-1.855517	-1.764610	-3.051268
H	-2.634524	-3.042211	-2.100868
H	-3.305445	-2.559804	-3.656212

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	1.726084
Cl2	C19	1.726338
O3	C9	1.425156
O3	C13	1.331496
O4	C17	1.445240
O4	C12	1.311943
O5	C10	1.197866
O6	C12	1.198722
O7	C13	1.191680
N8	C10	1.371796
N8	C14	1.414042
N8	C13	1.387393
C9	C10	1.522666
C9	C12	1.534647
C9	C11	1.508880
C11	H24	1.088307
C11	H23	1.089304
C11	H22	1.088863
C14	C16	1.385613
C14	C15	1.386868
C15	H25	1.081305
C15	C19	1.383990
C16	H26	1.081248
C16	C18	1.384786
C17	H28	1.091037
C17	C21	1.505473
C17	H27	1.090999
C18	C20	1.384759
C19	C20	1.385554
C20	H29	1.081176
C21	H31	1.089897
C21	H30	1.090210
C21	H32	1.089874

Solvation input


CPCM Dielectric	-0.02950583Eh
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	-1853.47459824	Eh
Nuclear Repulsion	1974.15742214	Eh
Electronic Energy	-3827.63202038	Eh
One Electron Energy	-6468.20385441	Eh
Two Electron Energy	2640.57183403	Eh
Potential Energy	-3701.92004111	Eh
Kinetic Energy	1848.44544287	Eh
Virial Ratio	2.00272075
Dispersion correction	-0.016495194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82909	28.48534	-0.34375
y	-2.83605	2.67205	-0.16400
z	-5.88140	5.31322	-0.56818
μ [Debye]			1.73866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47459824	Eh
Final Single Point Energy	-1853.49109344
CPCM Dielectric	-0.02950583	Eh
Nuclear Repulsion	1974.15742214	Eh
Dispersion correction	-0.016495194	Eh

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