bixlozone_CONF19_water

Title:	bixlozone_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369757
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_CONF19_water
Cl	-0.775479	2.460298	-0.444481
Cl	-4.492036	-1.361202	-0.780432
O	1.864081	-1.282445	1.027460
O	2.538655	1.812626	-0.320131
N	1.793599	0.108358	1.004668
C	3.274665	-0.507663	-0.657587
C	3.121955	-1.574239	0.416845
C	2.509232	0.633419	-0.010828
C	4.721485	-0.141890	-0.933027
C	2.538316	-0.888367	-1.944645
C	0.634572	0.644825	1.669355
C	-0.659783	0.187615	1.045830
C	-1.352185	0.916024	0.082277
C	-1.199981	-1.037853	1.427915
C	-2.532483	0.453853	-0.481579
C	-2.369142	-1.532519	0.876939
C	-3.024716	-0.774956	-0.079080
H	3.073101	-2.592727	0.034617
H	3.921640	-1.503660	1.163079
H	5.233828	0.186112	-0.027776
H	5.259494	-1.004342	-1.328474
H	4.789541	0.656929	-1.671542
H	3.035793	-1.737280	-2.415282
H	1.500719	-1.169984	-1.757390
H	2.540358	-0.061434	-2.655221
H	0.737353	1.727888	1.661090
H	0.663412	0.334560	2.714560
H	-0.696716	-1.618808	2.189955
H	-3.054551	1.044246	-1.221555
H	-2.762017	-2.487860	1.195416

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	1.730562
Cl2	C17	1.728759
O3	N5	1.392774
O3	C7	1.428370
O4	C8	1.219452
N5	C8	1.348722
N5	C11	1.439774
C6	C9	1.517546
C6	C8	1.518635
C6	C10	1.530903
C6	C7	1.521614
C7	H18	1.088946
C7	H19	1.096058
C9	H22	1.090022
C9	H20	1.090670
C9	H21	1.090713
C10	H23	1.090704
C10	H25	1.090294
C10	H24	1.091320
C11	C12	1.507707
C11	H27	1.090665
C11	H26	1.087960
C12	C13	1.392277
C12	C14	1.392686
C13	C15	1.387314
C14	C16	1.383910
C14	H28	1.082354
C15	H29	1.081057
C15	C17	1.383572
C16	H30	1.080951
C16	C17	1.384793

Solvation input


CPCM Dielectric	-0.02868771Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.76377808	Eh
Nuclear Repulsion	1470.16035842	Eh
Electronic Energy	-3060.92413650	Eh
One Electron Energy	-5105.09893703	Eh
Two Electron Energy	2044.17480053	Eh
Potential Energy	-3177.32671627	Eh
Kinetic Energy	1586.56293819	Eh
Virial Ratio	2.00264776
Dispersion correction	-0.015576010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.84463	-29.22965	0.61498
y	-9.08612	7.00209	-2.08403
z	-0.21572	1.07233	0.85661
μ [Debye]			5.93670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76377808	Eh
Final Single Point Energy	-1590.77935409
CPCM Dielectric	-0.02868771	Eh
Nuclear Repulsion	1470.16035842	Eh
Dispersion correction	-0.015576010	Eh

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