chlozolinate_CONF12_water

Title:	chlozolinate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397500
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_CONF12_water
Cl	3.996140	-2.553491	-0.151861
Cl	4.026976	2.811837	-0.070868
O	-2.177598	-0.338507	1.638082
O	-3.940739	0.179940	-1.359082
O	-0.980791	1.411500	-1.122938
O	-3.152844	-1.699531	-0.417703
O	-0.317450	-1.119540	2.593492
N	-0.254636	0.142520	0.659644
C	-2.528915	0.428742	0.495741
C	-1.182996	0.762238	-0.135466
C	-3.296473	1.671277	0.900758
C	-3.264146	-0.504118	-0.473812
C	-0.860299	-0.510772	1.721753
C	1.141084	0.138080	0.426474
C	1.811744	1.346520	0.331628
C	1.794455	-1.074647	0.273242
C	-4.636343	-0.529787	-2.411684
C	3.157437	-1.056794	0.034008
C	3.171222	1.319909	0.070020
C	3.864623	0.129790	-0.076302
C	-5.948847	-1.103696	-1.938088
H	-4.262454	1.403343	1.325577
H	-2.727712	2.229049	1.643532
H	-3.460481	2.318883	0.043187
H	1.289853	2.283399	0.469761
H	1.251228	-2.008049	0.328434
H	-4.797521	0.227594	-3.175217
H	-3.982338	-1.297169	-2.827163
H	4.927731	0.126791	-0.272850
H	-5.816593	-1.904180	-1.211622
H	-6.584734	-0.333785	-1.501389
H	-6.475162	-1.519447	-2.797628

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	1.725709
Cl2	C19	1.725692
O3	C9	1.420224
O3	C13	1.331147
O4	C17	1.447601
O4	C12	1.307447
O5	C10	1.198970
O6	C12	1.201894
O7	C13	1.193823
N8	C10	1.370439
N8	C14	1.415070
N8	C13	1.386252
C9	C10	1.523529
C9	C11	1.515611
C9	C12	1.533240
C11	H23	1.089179
C11	H22	1.088751
C11	H24	1.087070
C14	C15	1.385319
C14	C16	1.386030
C15	H25	1.081292
C15	C19	1.384676
C16	H26	1.081379
C16	C18	1.383933
C17	H28	1.090514
C17	C21	1.508752
C17	H27	1.087468
C18	C20	1.385735
C19	C20	1.385135
C20	H29	1.081128
C21	H31	1.089872
C21	H30	1.089045
C21	H32	1.090259

Solvation input


CPCM Dielectric	-0.03855838Eh
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	-1853.46752587	Eh
Nuclear Repulsion	1945.15329884	Eh
Electronic Energy	-3798.62082471	Eh
One Electron Energy	-6410.69747952	Eh
Two Electron Energy	2612.07665480	Eh
Potential Energy	-3701.89709068	Eh
Kinetic Energy	1848.42956481	Eh
Virial Ratio	2.00272554
Dispersion correction	-0.016172090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.65856	37.98943	-1.66913
y	1.06642	0.29652	1.36294
z	-7.28135	6.18507	-1.09629
μ [Debye]			6.14540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46752587	Eh
Final Single Point Energy	-1853.48369796
CPCM Dielectric	-0.03855838	Eh
Nuclear Repulsion	1945.15329884	Eh
Dispersion correction	-0.016172090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License