bixlozone_CONF38_water

Title:	bixlozone_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369747
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_CONF38_water
Cl	-1.244350	2.658225	-0.601118
Cl	-4.231746	-1.764299	-0.512432
O	2.284944	-0.609161	1.573371
O	2.023991	1.314100	-1.259975
N	1.912506	0.544619	0.880283
C	3.259510	-0.687443	-0.543386
C	3.489490	-1.020568	0.924218
C	2.340156	0.509347	-0.400572
C	4.537007	-0.348553	-1.289627
C	2.471327	-1.789608	-1.257202
C	0.698981	1.166535	1.349759
C	-0.550490	0.469079	0.872708
C	-1.462626	1.043239	-0.009218
C	-0.831245	-0.821079	1.322645
C	-2.598017	0.369596	-0.438958
C	-1.949941	-1.520522	0.908215
C	-2.824449	-0.914089	0.021550
H	3.625689	-2.081780	1.126629
H	4.339732	-0.460523	1.329769
H	4.324646	-0.059406	-2.318873
H	5.078859	0.467854	-0.810684
H	5.196017	-1.217227	-1.319578
H	1.552146	-2.049039	-0.728399
H	2.203070	-1.485337	-2.269121
H	3.082498	-2.690281	-1.327122
H	0.728799	2.205783	1.032083
H	0.734041	1.180510	2.439100
H	-0.166592	-1.292285	2.033618
H	-3.290097	0.842807	-1.121616
H	-2.137061	-2.517841	1.280744

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	1.733831
Cl2	C17	1.728722
O3	N5	1.396528
O3	C7	1.428841
O4	C8	1.219082
N5	C8	1.350821
N5	C11	1.442162
C6	C10	1.531513
C6	C7	1.522407
C6	C8	1.515887
C6	C9	1.517801
C7	H18	1.088895
C7	H19	1.095917
C9	H21	1.090647
C9	H20	1.089977
C9	H22	1.090773
C10	H25	1.090702
C10	H24	1.090194
C10	H23	1.091710
C11	C12	1.508377
C11	H26	1.087126
C11	H27	1.089995
C12	C13	1.392640
C12	C14	1.394910
C13	C15	1.388375
C14	C16	1.382915
C14	H28	1.081333
C15	H29	1.081168
C15	C17	1.382457
C16	H30	1.080943
C16	C17	1.385171

Solvation input


CPCM Dielectric	-0.02837006Eh
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	-1590.76318342	Eh
Nuclear Repulsion	1468.53882486	Eh
Electronic Energy	-3059.30200828	Eh
One Electron Energy	-5101.85498763	Eh
Two Electron Energy	2042.55297934	Eh
Potential Energy	-3177.31921197	Eh
Kinetic Energy	1586.55602855	Eh
Virial Ratio	2.00265175
Dispersion correction	-0.015782118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92174	-29.74803	1.17371
y	-9.73533	8.13659	-1.59874
z	1.07407	0.44967	1.52374
μ [Debye]			6.35721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76318342	Eh
Final Single Point Energy	-1590.77896554
CPCM Dielectric	-0.02837006	Eh
Nuclear Repulsion	1468.53882486	Eh
Dispersion correction	-0.015782118	Eh

Report data

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