chlozolinate_CONF26_water

Title:	chlozolinate_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397493
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_CONF26_water
Cl	3.676778	-1.903672	-1.849007
Cl	4.424617	2.038731	1.712486
O	-2.159266	0.320977	1.588889
O	-4.177026	-0.533924	-1.076225
O	-0.960901	0.805130	-1.644405
O	-2.811393	-1.835738	0.131404
O	-0.302880	-0.075286	2.765054
N	-0.236159	0.363683	0.499354
C	-2.512811	0.532437	0.226640
C	-1.163714	0.598229	-0.480429
C	-3.304872	1.810048	0.066636
C	-3.199452	-0.759174	-0.241728
C	-0.844119	0.174382	1.730724
C	1.162720	0.275732	0.306130
C	1.996098	1.127749	1.013149
C	1.659722	-0.666073	-0.579969
C	-4.876593	-1.673559	-1.631189
C	3.031403	-0.740794	-0.750499
C	3.362288	1.005519	0.828691
C	3.900620	0.080182	-0.050984
C	-6.062659	-1.150234	-2.398924
H	-3.517380	1.998935	-0.982838
H	-4.247555	1.749246	0.607722
H	-2.731361	2.651248	0.453995
H	1.587213	1.869057	1.685725
H	0.994256	-1.334350	-1.108985
H	-4.188852	-2.222266	-2.277472
H	-5.192163	-2.331768	-0.820034
H	4.970391	0.000725	-0.186260
H	-5.761657	-0.481306	-3.206086
H	-6.589727	-1.993525	-2.844115
H	-6.762405	-0.625455	-1.747250

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	1.724968
Cl2	C19	1.725446
O3	C9	1.423177
O3	C13	1.330871
O4	C17	1.447808
O4	C12	1.304904
O5	C10	1.199492
O6	C12	1.203664
O7	C13	1.193781
N8	C10	1.369432
N8	C13	1.386262
N8	C14	1.414897
C9	C10	1.524578
C9	C11	1.511705
C9	C12	1.535937
C11	H22	1.087306
C11	H24	1.089302
C11	H23	1.088633
C14	C15	1.385759
C14	C16	1.385344
C15	C19	1.383994
C15	H25	1.081241
C16	C18	1.384259
C16	H26	1.081340
C17	H28	1.091236
C17	C21	1.506665
C17	H27	1.091672
C18	C20	1.385230
C19	C20	1.385597
C20	H29	1.081214
C21	H32	1.090741
C21	H31	1.089557
C21	H30	1.090677

Solvation input


CPCM Dielectric	-0.03755081Eh
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	-1853.46753006	Eh
Nuclear Repulsion	1940.20273171	Eh
Electronic Energy	-3793.67026177	Eh
One Electron Energy	-6400.86462008	Eh
Two Electron Energy	2607.19435830	Eh
Potential Energy	-3701.89556767	Eh
Kinetic Energy	1848.42803761	Eh
Virial Ratio	2.00272637
Dispersion correction	-0.015918851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.60252	38.64096	-1.96157
y	-0.76777	1.57801	0.81024
z	-9.48340	8.10094	-1.38246
μ [Debye]			6.43804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46753006	Eh
Final Single Point Energy	-1853.48344892
CPCM Dielectric	-0.03755081	Eh
Nuclear Repulsion	1940.20273171	Eh
Dispersion correction	-0.015918851	Eh

Report data

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