bixlozone_CONF16_octanol

Title:	bixlozone_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369782
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF16_octanol
Cl	-0.610539	2.434327	0.380662
Cl	-4.246224	-1.255257	1.712383
O	2.177480	1.520828	-0.802378
O	1.686533	-1.885157	-0.922601
N	1.570125	0.358813	-1.268874
C	3.277228	-0.318103	0.125579
C	3.481986	1.089329	-0.419543
C	2.102194	-0.754248	-0.734846
C	4.488183	-1.214875	-0.050813
C	2.802742	-0.302691	1.581791
C	0.269282	0.490187	-1.878369
C	-0.866911	0.093380	-0.969146
C	-1.321038	0.885757	0.082041
C	-1.501615	-1.129097	-1.164678
C	-2.354722	0.483214	0.913696
C	-2.540818	-1.558212	-0.356709
C	-2.954690	-0.743060	0.682518
H	3.861868	1.802516	0.311251
H	4.143554	1.080632	-1.294073
H	5.328835	-0.835910	0.532171
H	4.278096	-2.227614	0.294209
H	4.802838	-1.271647	-1.093720
H	3.609254	0.036387	2.233672
H	1.951416	0.363824	1.731606
H	2.507305	-1.300997	1.906952
H	0.247450	-0.143859	-2.765176
H	0.170292	1.516447	-2.230572
H	-1.175528	-1.763985	-1.978648
H	-2.686710	1.117660	1.724064
H	-3.013072	-2.514054	-0.536147

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	C13	1.729755
Cl2	C17	1.729459
O3	C7	1.426355
O3	N5	1.391682
O4	C8	1.219418
N5	C11	1.442545
N5	C8	1.344317
C6	C10	1.531642
C6	C9	1.517144
C6	C8	1.520282
C6	C7	1.523138
C7	H18	1.089498
C7	H19	1.096609
C9	H22	1.090819
C9	H21	1.090329
C9	H20	1.090954
C10	H23	1.091047
C10	H24	1.091532
C10	H25	1.090700
C11	C12	1.508336
C11	H27	1.089521
C11	H26	1.090375
C12	C13	1.392511
C12	C14	1.391234
C13	C15	1.386432
C14	H28	1.082572
C14	C16	1.384520
C15	H29	1.081404
C15	C17	1.384613
C16	H30	1.081136
C16	C17	1.384108

Solvation input


CPCM Dielectric	-0.02248095Eh
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	-1590.77012718	Eh
Nuclear Repulsion	1478.78797223	Eh
Electronic Energy	-3069.55809941	Eh
One Electron Energy	-5122.39689597	Eh
Two Electron Energy	2052.83879656	Eh
Potential Energy	-3177.32805670	Eh
Kinetic Energy	1586.55792952	Eh
Virial Ratio	2.00265493
Dispersion correction	-0.015929006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.31707	-28.28332	1.03374
y	-5.50718	6.38152	0.87434
z	-3.98207	3.63463	-0.34745
μ [Debye]			3.55290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77012718	Eh
Final Single Point Energy	-1590.78605619
CPCM Dielectric	-0.02248095	Eh
Nuclear Repulsion	1478.78797223	Eh
Dispersion correction	-0.015929006	Eh

Report data

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