chlozolinate_CONF16_water

Title:	chlozolinate_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397497
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_CONF16_water
Cl	3.352120	-1.817134	-2.151157
Cl	4.451369	1.789485	1.666091
O	-2.207530	0.413930	1.768701
O	-4.130966	-0.246281	-1.095993
O	-1.134232	0.900433	-1.506559
O	-3.330697	-1.609689	0.497445
O	-0.321303	-0.067527	2.860732
N	-0.334654	0.378859	0.593544
C	-2.608115	0.675733	0.432084
C	-1.293536	0.680894	-0.338438
C	-3.326934	2.005864	0.334731
C	-3.414341	-0.538531	-0.042013
C	-0.894789	0.210090	1.851167
C	1.049053	0.249792	0.328092
C	1.953369	1.015238	1.047775
C	1.460928	-0.634754	-0.655718
C	-4.851947	-1.308690	-1.763460
C	2.816401	-0.735621	-0.917999
C	3.301449	0.863539	0.771732
C	3.754676	-0.002033	-0.210510
C	-3.954403	-2.067802	-2.709189
H	-2.707780	2.791136	0.766403
H	-3.522764	2.261055	-0.703799
H	-4.274894	1.970329	0.869073
H	1.616229	1.716497	1.798580
H	0.744536	-1.239144	-1.194632
H	-5.313681	-1.963404	-1.024721
H	-5.644669	-0.795967	-2.302912
H	4.810937	-0.101262	-0.419114
H	-4.555251	-2.801791	-3.246434
H	-3.502593	-1.403717	-3.445613
H	-3.162493	-2.605398	-2.188746

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	1.725498
Cl2	C19	1.726143
O3	C9	1.419702
O3	C13	1.331030
O4	C12	1.307607
O4	C17	1.447079
O5	C10	1.199200
O6	C12	1.202244
O7	C13	1.193809
N8	C10	1.370865
N8	C13	1.387029
N8	C14	1.414839
C9	C10	1.523761
C9	C12	1.532712
C9	C11	1.515067
C11	H23	1.087206
C11	H22	1.089194
C11	H24	1.088766
C14	C15	1.386232
C14	C16	1.385621
C15	C19	1.384389
C15	H25	1.081266
C16	C18	1.384295
C16	H26	1.081172
C17	H27	1.089763
C17	C21	1.508721
C17	H28	1.087337
C18	C20	1.385299
C19	C20	1.385435
C20	H29	1.081226
C21	H32	1.089492
C21	H31	1.089707
C21	H30	1.090133

Solvation input


CPCM Dielectric	-0.03849395Eh
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	-1853.46766829	Eh
Nuclear Repulsion	1957.77488533	Eh
Electronic Energy	-3811.24255362	Eh
One Electron Energy	-6435.89083383	Eh
Two Electron Energy	2624.64828021	Eh
Potential Energy	-3701.89736719	Eh
Kinetic Energy	1848.42969890	Eh
Virial Ratio	2.00272554
Dispersion correction	-0.016422707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48493	32.94278	-1.54216
y	-1.94592	2.79812	0.85220
z	-9.66437	8.08060	-1.58377
μ [Debye]			6.02187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46766829	Eh
Final Single Point Energy	-1853.484091
CPCM Dielectric	-0.03849395	Eh
Nuclear Repulsion	1957.77488533	Eh
Dispersion correction	-0.016422707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License