bixlozone_CONF15_octanol

Title:	bixlozone_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369783
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_CONF15_octanol
Cl	-1.872463	2.911560	0.091830
Cl	-4.475422	-1.768174	0.015157
O	2.293628	-0.062069	1.518150
O	2.300149	0.465971	-1.885503
N	1.880873	0.563669	0.348747
C	3.643869	-0.796707	-0.251165
C	3.636952	-0.459562	1.236935
C	2.547834	0.139125	-0.738518
C	4.972123	-0.496474	-0.924584
C	3.207939	-2.237739	-0.524952
C	0.681621	1.335529	0.412208
C	-0.597712	0.534459	0.339091
C	-1.820760	1.180978	0.177772
C	-0.619919	-0.853148	0.418361
C	-3.018130	0.492463	0.077626
C	-1.801289	-1.571748	0.325627
C	-2.992476	-0.889873	0.150145
H	3.873432	-1.300301	1.888244
H	4.319955	0.369961	1.455435
H	4.913805	-0.675679	-1.998434
H	5.281299	0.538390	-0.770535
H	5.755089	-1.142791	-0.524917
H	3.976649	-2.931605	-0.181401
H	2.277658	-2.494976	-0.015457
H	3.061054	-2.404032	-1.592849
H	0.725851	2.040937	-0.419325
H	0.707201	1.936932	1.324039
H	0.300868	-1.403346	0.556102
H	-3.949446	1.025287	-0.058040
H	-1.785262	-2.651158	0.390116

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	1.733486
Cl2	C17	1.728804
O3	C7	1.428846
O3	N5	1.389035
O4	C8	1.218093
N5	C11	1.427586
N5	C8	1.344329
C6	C9	1.519175
C6	C10	1.530218
C6	C7	1.525830
C6	C8	1.521377
C7	H19	1.096514
C7	H18	1.089481
C9	H21	1.090992
C9	H22	1.091098
C9	H20	1.090261
C10	H24	1.091411
C10	H25	1.090703
C10	H23	1.091051
C11	C12	1.511209
C11	H27	1.092600
C11	H26	1.091331
C12	C13	1.392788
C12	C14	1.390047
C13	C15	1.384838
C14	C16	1.385865
C14	H28	1.081452
C15	C17	1.384475
C15	H29	1.081506
C16	H30	1.081453
C16	C17	1.383717

Solvation input


CPCM Dielectric	-0.02351216Eh
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	-1590.77311439	Eh
Nuclear Repulsion	1437.93863387	Eh
Electronic Energy	-3028.71174826	Eh
One Electron Energy	-5039.96175438	Eh
Two Electron Energy	2011.25000613	Eh
Potential Energy	-3177.31448595	Eh
Kinetic Energy	1586.54137156	Eh
Virial Ratio	2.00266728
Dispersion correction	-0.015131971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28242	-34.85171	1.43071
y	-10.13303	9.37054	-0.76249
z	-0.48898	1.98037	1.49139
μ [Debye]			5.59920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77311439	Eh
Final Single Point Energy	-1590.78824636
CPCM Dielectric	-0.02351216	Eh
Nuclear Repulsion	1437.93863387	Eh
Dispersion correction	-0.015131971	Eh

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