chlozolinate_CONF3_octanol

Title:	chlozolinate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397507
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_CONF3_octanol
Cl	3.714532	-2.510160	-0.862520
Cl	4.137199	2.632069	0.608539
O	-2.317878	-0.264586	1.448966
O	-2.926804	-0.819914	-1.116503
O	-0.940058	1.914147	-0.892279
O	-4.557070	0.700592	-0.852530
O	-0.559194	-1.457877	2.131249
N	-0.352516	0.224801	0.563032
C	-2.579892	0.794747	0.529059
C	-1.209984	1.093078	-0.062647
C	-3.164846	1.994386	1.234481
C	-3.493535	0.228244	-0.565336
C	-1.028180	-0.596367	1.454054
C	1.043490	0.163739	0.344929
C	1.804876	1.297835	0.576514
C	1.610246	-1.017740	-0.106382
C	-3.651062	-1.563208	-2.121323
C	2.978841	-1.048670	-0.312346
C	3.167041	1.230209	0.339068
C	3.774503	0.065173	-0.099473
C	-4.614270	-2.542602	-1.496237
H	-3.305738	2.812074	0.529609
H	-4.128165	1.751003	1.679767
H	-2.492208	2.334759	2.021425
H	1.347756	2.206811	0.943104
H	0.997703	-1.887687	-0.298386
H	-4.155491	-0.873503	-2.798561
H	-2.875716	-2.081325	-2.681759
H	4.841407	0.025816	-0.270726
H	-5.082174	-3.128713	-2.287686
H	-4.101417	-3.234814	-0.828491
H	-5.408151	-2.044502	-0.940140

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	1.726235
Cl2	C19	1.725987
O3	C9	1.427258
O3	C13	1.331700
O4	C17	1.444541
O4	C12	1.312861
O5	C10	1.198042
O6	C12	1.198624
O7	C13	1.191948
N8	C10	1.371361
N8	C14	1.414260
N8	C13	1.387357
C9	C10	1.521764
C9	C12	1.534070
C9	C11	1.509611
C11	H22	1.088719
C11	H24	1.089760
C11	H23	1.088806
C14	C15	1.385465
C14	C16	1.385924
C15	H25	1.081473
C15	C19	1.384358
C16	C18	1.384352
C16	H26	1.081149
C17	C21	1.509210
C17	H28	1.087978
C17	H27	1.090318
C18	C20	1.385294
C19	C20	1.385149
C20	H29	1.081277
C21	H31	1.089982
C21	H32	1.089768
C21	H30	1.090345

Solvation input


CPCM Dielectric	-0.02932603Eh
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	-1853.47364342	Eh
Nuclear Repulsion	1963.05711530	Eh
Electronic Energy	-3816.53075872	Eh
One Electron Energy	-6446.11049416	Eh
Two Electron Energy	2629.57973544	Eh
Potential Energy	-3701.91677619	Eh
Kinetic Energy	1848.44313277	Eh
Virial Ratio	2.00272149
Dispersion correction	-0.016414699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.64867	33.23544	-0.41323
y	-4.15821	3.92173	-0.23648
z	-4.31834	3.83919	-0.47915
μ [Debye]			1.71693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47364342	Eh
Final Single Point Energy	-1853.49005812
CPCM Dielectric	-0.02932603	Eh
Nuclear Repulsion	1963.0571153	Eh
Dispersion correction	-0.016414699	Eh

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