bixlozone_CONF20_octanol

Title:	bixlozone_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369777
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_CONF20_octanol
Cl	-1.765298	2.686638	1.311070
Cl	-4.420274	-1.751692	-0.072004
O	2.144894	0.612275	-1.745636
O	2.346352	-0.209083	1.589823
N	1.846541	0.776295	-0.397929
C	3.532302	-0.797456	-0.486753
C	3.471743	0.077352	-1.735099
C	2.525995	-0.073839	0.392854
C	3.018670	-2.215230	-0.745884
C	4.909152	-0.829048	0.154409
C	0.659237	1.505242	-0.076664
C	-0.612341	0.688962	-0.113053
C	-1.767644	1.146450	0.515614
C	-0.687828	-0.541781	-0.755801
C	-2.943542	0.413963	0.535308
C	-1.848176	-1.298596	-0.755913
C	-2.967434	-0.814230	-0.102092
H	4.196766	0.897524	-1.677660
H	3.613199	-0.463188	-2.670165
H	2.052660	-2.221568	-1.253174
H	3.726681	-2.757269	-1.374653
H	2.908721	-2.768281	0.187767
H	5.277181	0.174009	0.375192
H	4.892209	-1.394984	1.086223
H	5.627310	-1.310657	-0.511034
H	0.589674	2.363340	-0.748925
H	0.810000	1.915235	0.922775
H	0.173036	-0.936056	-1.277656
H	-3.819508	0.795041	1.042058
H	-1.869603	-2.254557	-1.260751

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	1.733475
Cl2	C17	1.729302
O3	C7	1.430658
O3	N5	1.390047
O4	C8	1.217907
N5	C11	1.429778
N5	C8	1.345260
C6	C10	1.519145
C6	C9	1.530049
C6	C7	1.525557
C6	C8	1.519863
C7	H19	1.089285
C7	H18	1.096193
C9	H20	1.091127
C9	H21	1.091071
C9	H22	1.090715
C10	H24	1.090343
C10	H25	1.091106
C10	H23	1.091015
C11	C12	1.511472
C11	H26	1.092294
C11	H27	1.090735
C12	C13	1.392567
C12	C14	1.390522
C13	C15	1.385518
C14	C16	1.385343
C14	H28	1.081144
C15	C17	1.383946
C15	H29	1.081357
C16	H30	1.081287
C16	C17	1.383774

Solvation input


CPCM Dielectric	-0.02364677Eh
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	-1590.77248734	Eh
Nuclear Repulsion	1443.41602035	Eh
Electronic Energy	-3034.18850769	Eh
One Electron Energy	-5050.99855444	Eh
Two Electron Energy	2016.81004675	Eh
Potential Energy	-3177.31920299	Eh
Kinetic Energy	1586.54671564	Eh
Virial Ratio	2.00266350
Dispersion correction	-0.015295042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.01057	-33.72997	1.28060
y	-9.04668	8.90926	-0.13742
z	-8.05524	6.18486	-1.87039
μ [Debye]			5.77226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77248734	Eh
Final Single Point Energy	-1590.78778238
CPCM Dielectric	-0.02364677	Eh
Nuclear Repulsion	1443.41602035	Eh
Dispersion correction	-0.015295042	Eh

Report data

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