chlozolinate_CONF11_water

Title:	chlozolinate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397501
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_CONF11_water
Cl	3.054986	-1.223343	-2.703623
Cl	4.485217	1.069952	1.927865
O	-2.314955	0.173778	1.725560
O	-2.946449	-1.027225	-0.604091
O	-1.103771	1.772666	-1.120739
O	-4.639793	0.438877	-0.694431
O	-0.502646	-0.841140	2.547110
N	-0.412200	0.446795	0.632768
C	-2.652534	0.959173	0.582485
C	-1.317692	1.146201	-0.120149
C	-3.284108	2.268286	0.983569
C	-3.552901	0.098090	-0.315694
C	-1.021941	-0.150802	1.723188
C	0.954459	0.276866	0.307458
C	1.923743	0.722813	1.190395
C	1.280020	-0.328432	-0.895871
C	-3.618669	-1.984842	-1.453705
C	2.619655	-0.476135	-1.210285
C	3.251748	0.539235	0.844567
C	3.620828	-0.051198	-0.353070
C	-2.679353	-3.142087	-1.660681
H	-2.597360	2.842538	1.603114
H	-3.521712	2.855748	0.099725
H	-4.201626	2.096063	1.542998
H	1.647404	1.204479	2.118381
H	0.506944	-0.687029	-1.561812
H	-4.541499	-2.301076	-0.966654
H	-3.870813	-1.504018	-2.399244
H	4.662944	-0.178274	-0.610552
H	-1.755147	-2.827096	-2.144582
H	-2.434266	-3.635951	-0.720910
H	-3.160546	-3.875170	-2.307172

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	1.725657
Cl2	C19	1.725294
O3	C9	1.427384
O3	C13	1.333133
O4	C12	1.310454
O4	C17	1.445944
O5	C10	1.199750
O6	C12	1.200380
O7	C13	1.193768
N8	C10	1.369660
N8	C14	1.415083
N8	C13	1.384891
C9	C10	1.520025
C9	C12	1.535855
C9	C11	1.507823
C11	H22	1.088680
C11	H24	1.088329
C11	H23	1.087542
C14	C15	1.384904
C14	C16	1.385776
C15	C19	1.384520
C15	H25	1.081445
C16	C18	1.383942
C16	H26	1.081534
C17	H27	1.090338
C17	C21	1.504782
C17	H28	1.090327
C18	C20	1.384824
C19	C20	1.385340
C20	H29	1.080949
C21	H30	1.089741
C21	H32	1.089453
C21	H31	1.089559

Solvation input


CPCM Dielectric	-0.03584526Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.46741145	Eh
Nuclear Repulsion	1977.39498781	Eh
Electronic Energy	-3830.86239926	Eh
One Electron Energy	-6474.58876460	Eh
Two Electron Energy	2643.72636534	Eh
Potential Energy	-3701.91461935	Eh
Kinetic Energy	1848.44720790	Eh
Virial Ratio	2.00271590
Dispersion correction	-0.016707147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.46627	28.21959	-0.24668
y	-5.45843	5.09339	-0.36504
z	-3.96925	3.48561	-0.48364
μ [Debye]			1.66292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46741145	Eh
Final Single Point Energy	-1853.4841186
CPCM Dielectric	-0.03584526	Eh
Nuclear Repulsion	1977.39498781	Eh
Dispersion correction	-0.016707147	Eh

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