chlozolinate_CONF10_octanol

Title:	chlozolinate_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397518
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_octanol
Cl	4.200049	2.341195	1.028757
Cl	3.473774	-2.316890	-1.531551
O	-2.339388	-0.477341	1.532878
O	-3.187140	-0.728921	-0.914015
O	-0.984172	2.112771	-0.357511
O	-4.333421	1.191610	-0.780928
O	-0.577461	-1.786762	1.939105
N	-0.391386	0.152779	0.701888
C	-2.611943	0.729081	0.830281
C	-1.246718	1.141430	0.292389
C	-3.203790	1.769274	1.753211
C	-3.503521	0.424269	-0.378456
C	-1.054806	-0.814246	1.442431
C	0.989492	0.098076	0.401831
C	1.477958	-0.968819	-0.335722
C	1.810981	1.124975	0.836499
C	-3.870852	-1.127388	-2.123638
C	3.155580	1.068561	0.511278
C	2.831877	-0.997121	-0.622927
C	3.686729	0.012980	-0.211630
C	-3.319688	-2.464456	-2.540803
H	-2.535317	1.947714	2.594673
H	-3.345550	2.709253	1.224469
H	-4.168170	1.437559	2.135710
H	0.816306	-1.751027	-0.682727
H	1.411753	1.941124	1.423146
H	-4.942653	-1.183898	-1.926482
H	-3.701443	-0.371519	-2.892540
H	4.740678	-0.021526	-0.450044
H	-2.249550	-2.414675	-2.743574
H	-3.498814	-3.230115	-1.785887
H	-3.817464	-2.778640	-3.458359

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	1.725774
Cl2	C19	1.726100
O3	C9	1.422457
O3	C13	1.331104
O4	C17	1.445485
O4	C12	1.310255
O5	C10	1.197833
O6	C12	1.199804
O7	C13	1.191776
N8	C10	1.369932
N8	C14	1.414161
N8	C13	1.386963
C9	C10	1.524204
C9	C12	1.532601
C9	C11	1.511319
C11	H23	1.087761
C11	H22	1.089383
C11	H24	1.089206
C14	C16	1.385028
C14	C15	1.385947
C15	C19	1.384335
C15	H25	1.081686
C16	H26	1.081498
C16	C18	1.384521
C17	H28	1.091443
C17	H27	1.091248
C17	C21	1.505177
C18	C20	1.385268
C19	C20	1.385728
C20	H29	1.081129
C21	H30	1.090316
C21	H32	1.090138
C21	H31	1.090054

Solvation input


CPCM Dielectric	-0.03116647Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.47489407	Eh
Nuclear Repulsion	1966.61635877	Eh
Electronic Energy	-3820.09125284	Eh
One Electron Energy	-6453.15720433	Eh
Two Electron Energy	2633.06595149	Eh
Potential Energy	-3701.92311285	Eh
Kinetic Energy	1848.44821878	Eh
Virial Ratio	2.00271940
Dispersion correction	-0.016292360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.53843	30.05295	-0.48548
y	-3.61069	3.28799	-0.32271
z	-5.60393	5.20237	-0.40156
μ [Debye]			1.79925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47489407	Eh
Final Single Point Energy	-1853.49118643
CPCM Dielectric	-0.03116647	Eh
Nuclear Repulsion	1966.61635877	Eh
Dispersion correction	-0.016292360	Eh

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