chlozolinate_CONF10_water

Title:	chlozolinate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397502
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_CONF10_water
Cl	4.175102	2.399837	0.970172
Cl	3.522220	-2.346206	-1.441813
O	-2.334188	-0.499443	1.514818
O	-3.197099	-0.723991	-0.923420
O	-0.980632	2.118955	-0.338120
O	-4.312835	1.214960	-0.786977
O	-0.571557	-1.815958	1.898647
N	-0.385408	0.144190	0.692195
C	-2.606766	0.717641	0.830380
C	-1.242225	1.137310	0.299367
C	-3.197248	1.745190	1.768267
C	-3.495158	0.431360	-0.384907
C	-1.048859	-0.833570	1.417214
C	0.997235	0.098191	0.396708
C	1.502589	-0.983832	-0.306706
C	1.803730	1.147880	0.804632
C	-3.878768	-1.108566	-2.139886
C	3.150206	1.098367	0.487096
C	2.858868	-1.004663	-0.582905
C	3.699406	0.027848	-0.199159
C	-3.365948	-2.465942	-2.538686
H	-2.536846	1.892365	2.621330
H	-3.314913	2.698910	1.259207
H	-4.171753	1.419873	2.128322
H	0.853615	-1.783448	-0.636853
H	1.392859	1.975428	1.366230
H	-4.953305	-1.127849	-1.956582
H	-3.671900	-0.364637	-2.910104
H	4.754991	-0.000959	-0.430168
H	-2.290102	-2.455550	-2.709545
H	-3.595431	-3.220950	-1.788033
H	-3.847919	-2.763445	-3.469268

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	1.725572
Cl2	C19	1.725542
O3	C9	1.422690
O3	C13	1.331630
O4	C17	1.446499
O4	C12	1.309073
O5	C10	1.199353
O6	C12	1.201784
O7	C13	1.193600
N8	C10	1.369210
N8	C14	1.414613
N8	C13	1.386302
C9	C10	1.523177
C9	C12	1.532358
C9	C11	1.511343
C11	H23	1.087460
C11	H22	1.088810
C11	H24	1.088637
C14	C16	1.385165
C14	C15	1.385983
C15	C19	1.384273
C15	H25	1.081457
C16	H26	1.081223
C16	C18	1.384297
C17	H28	1.090624
C17	H27	1.090230
C17	C21	1.504824
C18	C20	1.385127
C19	C20	1.385584
C20	H29	1.080951
C21	H30	1.089378
C21	H32	1.089398
C21	H31	1.089119

Solvation input


CPCM Dielectric	-0.03753948Eh
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	-1853.46825577	Eh
Nuclear Repulsion	1966.08547672	Eh
Electronic Energy	-3819.55373249	Eh
One Electron Energy	-6452.03271980	Eh
Two Electron Energy	2632.47898731	Eh
Potential Energy	-3701.90984491	Eh
Kinetic Energy	1848.44158914	Eh
Virial Ratio	2.00271941
Dispersion correction	-0.016259481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.69299	30.19677	-0.49622
y	-3.68168	3.32836	-0.35332
z	-5.61482	5.23226	-0.38256
μ [Debye]			1.82836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46825577	Eh
Final Single Point Energy	-1853.48451525
CPCM Dielectric	-0.03753948	Eh
Nuclear Repulsion	1966.08547672	Eh
Dispersion correction	-0.016259481	Eh

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