bixlozone_CONF37_water

Title:	bixlozone_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369748
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_CONF37_water
Cl	-1.047587	2.599319	-0.502048
Cl	-4.404189	-1.548201	-0.667739
O	2.099178	-1.014114	1.342389
O	2.325285	1.596631	-0.885295
N	1.859180	0.294475	0.929040
C	3.364497	-0.607886	-0.573030
C	3.371340	-1.325076	0.770209
C	2.470032	0.571840	-0.238915
C	4.744746	-0.163825	-1.021544
C	2.663865	-1.432612	-1.655686
C	0.672346	0.893663	1.480707
C	-0.605484	0.317573	0.924354
C	-1.427513	0.993447	0.026186
C	-1.011944	-0.955217	1.322615
C	-2.596317	0.431715	-0.468629
C	-2.166159	-1.545973	0.840530
C	-2.950162	-0.839989	-0.056884
H	3.443749	-2.409317	0.699710
H	4.171059	-0.948441	1.418249
H	5.222910	0.476849	-0.279466
H	5.386219	-1.032046	-1.178641
H	4.693378	0.384021	-1.962436
H	2.537722	-0.851511	-2.569467
H	3.265318	-2.310235	-1.895949
H	1.679204	-1.778633	-1.336649
H	0.746676	1.963779	1.302927
H	0.700037	0.757493	2.562438
H	-0.416761	-1.498785	2.043698
H	-3.218227	0.982234	-1.160387
H	-2.450427	-2.535500	1.169582

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	1.732686
Cl2	C17	1.728844
O3	N5	1.393148
O3	C7	1.429155
O4	C8	1.220228
N5	C8	1.346919
N5	C11	1.439423
C6	C8	1.517713
C6	C9	1.517710
C6	C10	1.530752
C6	C7	1.522728
C7	H18	1.088941
C7	H19	1.096066
C9	H22	1.089978
C9	H20	1.090772
C9	H21	1.090860
C10	H23	1.090223
C10	H24	1.090731
C10	H25	1.091363
C11	C12	1.508064
C11	H27	1.090620
C11	H26	1.087327
C12	C13	1.392567
C12	C14	1.394208
C13	C15	1.387980
C14	C16	1.383333
C14	H28	1.081513
C15	H29	1.080913
C15	C17	1.382741
C16	H30	1.080855
C16	C17	1.385073

Solvation input


CPCM Dielectric	-0.02874634Eh
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	-1590.76342294	Eh
Nuclear Repulsion	1462.30895755	Eh
Electronic Energy	-3053.07238049	Eh
One Electron Energy	-5089.37358715	Eh
Two Electron Energy	2036.30120666	Eh
Potential Energy	-3177.32038216	Eh
Kinetic Energy	1586.55695922	Eh
Virial Ratio	2.00265132
Dispersion correction	-0.015390907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.28493	-30.34981	0.93512
y	-9.58178	7.70322	-1.87856
z	0.68235	0.63509	1.31743
μ [Debye]			6.29785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76342294	Eh
Final Single Point Energy	-1590.77881385
CPCM Dielectric	-0.02874634	Eh
Nuclear Repulsion	1462.30895755	Eh
Dispersion correction	-0.015390907	Eh

Report data

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