bixlozone_CONF14_octanol

Title:	bixlozone_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369784
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_CONF14_octanol
Cl	-1.838830	2.836425	0.894287
Cl	-4.542594	-1.633716	-0.297554
O	2.031495	0.508367	-1.604521
O	2.649369	-0.289026	1.690431
N	1.843386	0.619671	-0.234690
C	3.651490	-0.782345	-0.505618
C	3.391857	0.084538	-1.732881
C	2.679856	-0.149968	0.480073
C	3.244167	-2.239971	-0.730212
C	5.084189	-0.691088	-0.008270
C	0.684794	1.337292	0.187338
C	-0.612853	0.577951	0.040159
C	-1.824124	1.189305	0.351561
C	-0.661511	-0.745067	-0.380746
C	-3.036962	0.527716	0.256586
C	-1.857928	-1.435665	-0.487358
C	-3.038659	-0.789724	-0.168439
H	4.049367	0.961794	-1.744399
H	3.481119	-0.443460	-2.681625
H	3.283560	-2.805202	0.201555
H	2.236047	-2.332073	-1.137804
H	3.929652	-2.711333	-1.436341
H	5.375116	0.337892	0.207621
H	5.220799	-1.279120	0.899462
H	5.771444	-1.081966	-0.760328
H	0.644466	2.277485	-0.367072
H	0.844994	1.603886	1.233990
H	0.250246	-1.270187	-0.629019
H	-3.959060	1.031419	0.511165
H	-1.860012	-2.465930	-0.815065

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	1.734293
Cl2	C17	1.729397
O3	C7	1.430626
O3	N5	1.387159
O4	C8	1.218701
N5	C11	1.426682
N5	C8	1.342726
C6	C10	1.519312
C6	C9	1.530042
C6	C7	1.524818
C6	C8	1.521696
C7	H19	1.089433
C7	H18	1.096371
C9	H20	1.090517
C9	H22	1.091187
C9	H21	1.091293
C10	H23	1.090893
C10	H24	1.090147
C10	H25	1.091190
C11	C12	1.510678
C11	H26	1.092227
C11	H27	1.091887
C12	C13	1.392086
C12	C14	1.389210
C13	C15	1.384809
C14	C16	1.385534
C14	H28	1.081060
C15	C17	1.384304
C15	H29	1.081107
C16	H30	1.081130
C16	C17	1.383139

Solvation input


CPCM Dielectric	-0.02355963Eh
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	-1590.77357387	Eh
Nuclear Repulsion	1435.80647759	Eh
Electronic Energy	-3026.58005146	Eh
One Electron Energy	-5035.61019276	Eh
Two Electron Energy	2009.03014129	Eh
Potential Energy	-3177.32399033	Eh
Kinetic Energy	1586.55041646	Eh
Virial Ratio	2.00266185
Dispersion correction	-0.015102266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.22451	-35.04895	1.17555
y	-9.59747	9.43330	-0.16417
z	-6.22877	4.52879	-1.69998
μ [Debye]			5.27005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.77357387	Eh
Final Single Point Energy	-1590.78867614
CPCM Dielectric	-0.02355963	Eh
Nuclear Repulsion	1435.80647759	Eh
Dispersion correction	-0.015102266	Eh

Report data

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