chlozolinate_CONF18_water

Title:	chlozolinate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397496
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_CONF18_water
Cl	3.969014	-2.631897	0.222116
Cl	3.965463	2.680146	-0.518219
O	-2.177024	-0.220148	1.798323
O	-3.947403	0.023072	-1.242188
O	-1.058886	1.263709	-1.143480
O	-3.351556	-1.752180	-0.010703
O	-0.295813	-0.935861	2.761930
N	-0.282150	0.140730	0.715661
C	-2.559930	0.434572	0.599131
C	-1.233195	0.699285	-0.100396
C	-3.313516	1.714528	0.904773
C	-3.345701	-0.573451	-0.246265
C	-0.859188	-0.401379	1.854880
C	1.106103	0.105112	0.443227
C	1.768210	1.286656	0.148735
C	1.764844	-1.114741	0.459402
C	-4.679903	-0.793641	-2.186525
C	3.121983	-1.128543	0.188084
C	3.121038	1.223646	-0.139368
C	3.819286	0.027807	-0.120911
C	-5.262342	0.125432	-3.225253
H	-3.508777	2.273286	-0.006780
H	-4.264382	1.490031	1.385866
H	-2.721612	2.342061	1.569699
H	1.248198	2.234105	0.157011
H	1.232557	-2.032252	0.667568
H	-3.995509	-1.516013	-2.633326
H	-5.461093	-1.337981	-1.654771
H	4.877245	-0.002451	-0.340948
H	-5.801392	-0.473170	-3.958849
H	-5.967661	0.832315	-2.788984
H	-4.487744	0.680807	-3.753107

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	1.725889
Cl2	C19	1.725681
O3	C9	1.418921
O3	C13	1.331441
O4	C12	1.307573
O4	C17	1.447532
O5	C10	1.198742
O6	C12	1.202051
O7	C13	1.194070
N8	C10	1.372013
N8	C14	1.415180
N8	C13	1.387327
C9	C10	1.523035
C9	C11	1.516442
C9	C12	1.532397
C11	H24	1.089162
C11	H23	1.089034
C11	H22	1.086861
C14	C15	1.386058
C14	C16	1.386450
C15	H25	1.080806
C15	C19	1.384600
C16	H26	1.080967
C16	C18	1.384063
C17	C21	1.504289
C17	H27	1.090801
C17	H28	1.090562
C18	C20	1.385227
C19	C20	1.384891
C20	H29	1.081022
C21	H32	1.089529
C21	H31	1.089720
C21	H30	1.089524

Solvation input


CPCM Dielectric	-0.03918012Eh
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	-1853.46866476	Eh
Nuclear Repulsion	1942.81721222	Eh
Electronic Energy	-3796.28587698	Eh
One Electron Energy	-6405.92442141	Eh
Two Electron Energy	2609.63854443	Eh
Potential Energy	-3701.89439568	Eh
Kinetic Energy	1848.42573093	Eh
Virial Ratio	2.00272823
Dispersion correction	-0.015904017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.79177	36.24633	-1.54544
y	4.08917	-2.76926	1.31991
z	-10.35209	9.04622	-1.30587
μ [Debye]			6.14034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46866476	Eh
Final Single Point Energy	-1853.48456878
CPCM Dielectric	-0.03918012	Eh
Nuclear Repulsion	1942.81721222	Eh
Dispersion correction	-0.015904017	Eh

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