bixlozone_CONF4_gas

Title:	bixlozone_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369787
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_CONF4_gas
Cl	-1.066163	2.753628	-0.367568
Cl	-4.301765	-1.477243	-0.792754
O	1.874623	1.106516	-0.673429
O	2.692193	-1.222773	1.727238
N	1.871074	0.592908	0.615423
C	3.331979	-0.718353	-0.598994
C	2.365877	0.051266	-1.492240
C	2.619524	-0.530431	0.738214
C	3.446720	-2.189353	-0.956669
C	4.709321	-0.053512	-0.534210
C	0.739285	0.956795	1.421633
C	-0.545941	0.393265	0.874638
C	-1.403441	1.110302	0.046723
C	-0.884561	-0.926524	1.163714
C	-2.560164	0.543393	-0.469338
C	-2.029067	-1.517365	0.660202
C	-2.862768	-0.769311	-0.156191
H	2.828114	0.504156	-2.369559
H	1.536355	-0.591165	-1.816574
H	4.052710	-2.716906	-0.221429
H	2.471446	-2.675816	-0.992069
H	3.919686	-2.311769	-1.932261
H	5.230229	-0.172106	-1.485829
H	4.638528	1.013491	-0.321341
H	5.322193	-0.512038	0.241759
H	0.698213	2.041178	1.520597
H	0.937356	0.549082	2.412689
H	-0.225371	-1.504869	1.799785
H	-3.213672	1.121574	-1.106778
H	-2.272532	-2.542016	0.902625

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	1.727980
Cl2	C17	1.725425
O3	N5	1.387424
O3	C7	1.423142
O4	C8	1.209457
N5	C8	1.355413
N5	C11	1.436431
C6	C8	1.526772
C6	C9	1.518202
C6	C10	1.530778
C6	C7	1.524321
C7	H18	1.090166
C7	H19	1.098188
C9	H22	1.091083
C9	H21	1.090440
C9	H20	1.089089
C10	H25	1.089948
C10	H24	1.090330
C10	H23	1.091324
C11	C12	1.506179
C11	H27	1.089795
C11	H26	1.089664
C12	C13	1.391004
C12	C14	1.392864
C13	C15	1.387701
C14	C16	1.382936
C14	H28	1.083329
C15	H29	1.080600
C15	C17	1.383048
C16	H30	1.080719
C16	C17	1.386052

Total SCF energy

	Value	Units
Total Energy	-1590.75197042	Eh
Nuclear Repulsion	1467.46920351	Eh
Electronic Energy	-3058.22117393	Eh
One Electron Energy	-5099.02512128	Eh
Two Electron Energy	2040.80394735	Eh
Potential Energy	-3177.35405046	Eh
Kinetic Energy	1586.60208003	Eh
Virial Ratio	2.00261558
Dispersion correction	-0.015645053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.96632	-30.63406	0.33226
y	-9.02674	8.98787	-0.03887
z	-1.21203	0.55512	-0.65691
μ [Debye]			1.87377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75197042	Eh
Final Single Point Energy	-1590.76761547
Nuclear Repulsion	1467.46920351	Eh
Dispersion correction	-0.015645053	Eh

Report data

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