chlozolinate_CONF21_water

Title:	chlozolinate_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/270805
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF21_water
Cl	4.023517	2.534548	-1.065306
Cl	4.048592	-2.416066	0.998097
O	-2.169450	0.335216	1.656436
O	-4.125624	-0.370832	-1.150458
O	-0.978039	0.709993	-1.594048
O	-3.160489	-1.744074	0.333535
O	-0.315309	-0.064151	2.834723
N	-0.254708	0.286746	0.553449
C	-2.522217	0.564024	0.298995
C	-1.179472	0.543515	-0.423624
C	-3.222120	1.898368	0.143973
C	-3.320886	-0.660268	-0.162770
C	-0.858588	0.156874	1.795072
C	1.144947	0.208865	0.360096
C	1.814850	-0.948539	0.723727
C	1.806488	1.295366	-0.189072
C	-4.893360	-1.446062	-1.741550
C	3.174862	1.199789	-0.375121
C	3.185947	-0.993792	0.539624
C	3.884954	0.067176	-0.012591
C	-5.813483	-0.841816	-2.768503
H	-3.394787	2.120657	-0.906181
H	-4.179722	1.892677	0.661806
H	-2.601163	2.690542	0.560821
H	1.279271	-1.793624	1.133901
H	1.269616	2.197253	-0.449569
H	-4.203737	-2.159893	-2.194608
H	-5.456576	-1.956237	-0.959464
H	4.955392	0.013501	-0.154730
H	-5.261829	-0.320270	-3.550515
H	-6.383706	-1.641717	-3.239723
H	-6.522456	-0.148654	-2.315956

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	1.725732
Cl2	C19	1.725461
O3	C9	1.421071
O3	C13	1.330182
O4	C17	1.447387
O4	C12	1.306485
O5	C10	1.199242
O6	C12	1.202781
O7	C13	1.193683
N8	C14	1.415092
N8	C13	1.386782
N8	C10	1.369595
C9	C12	1.532968
C9	C10	1.524980
C9	C11	1.514718
C11	H24	1.089445
C11	H23	1.088662
C11	H22	1.087221
C14	C15	1.385850
C14	C16	1.385535
C15	C19	1.384142
C15	H25	1.081322
C16	C18	1.384268
C16	H26	1.081430
C17	C21	1.505447
C17	H27	1.091053
C17	H28	1.090481
C18	C20	1.385089
C19	C20	1.385354
C20	H29	1.081167
C21	H32	1.089915
C21	H30	1.089897
C21	H31	1.089516

Solvation input


CPCM Dielectric	-0.03840467Eh
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	-1853.46815814	Eh
Nuclear Repulsion	1938.24943021	Eh
Electronic Energy	-3791.71758835	Eh
One Electron Energy	-6396.85737709	Eh
Two Electron Energy	2605.13978874	Eh
Potential Energy	-3701.89994830	Eh
Kinetic Energy	1848.43179016	Eh
Virial Ratio	2.00272467
Dispersion correction	-0.015894314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.56816	37.84107	-1.72709
y	0.58317	0.33809	0.92125
z	-10.70959	9.17791	-1.53168
μ [Debye]			6.31758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.46815814	Eh
CPCM Dielectric	-0.03840467	Eh
Nuclear Repulsion	1938.24943021	Eh
Dispersion correction	-0.015894314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License