clomazone_CONF10_gas

Title:	clomazone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369739
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
clomazone_CONF10_gas
Cl	2.386345	-2.091948	-0.754536
O	-0.833284	-1.445516	-0.561957
O	-1.916990	1.735340	-1.270381
N	-0.842078	-0.281917	-1.331166
C	-2.661133	-0.162899	0.100721
C	-2.185247	-1.587570	-0.159627
C	-1.799590	0.589311	-0.904847
C	-4.144466	0.047136	-0.142485
C	-2.249331	0.322685	1.494112
C	0.457995	0.106370	-1.812148
C	1.410439	0.445762	-0.693627
C	2.294891	-0.476155	-0.141280
C	1.393056	1.731095	-0.155141
C	3.136408	-0.131281	0.906627
C	2.223859	2.087848	0.893336
C	3.098208	1.151886	1.424299
H	-2.198688	-2.233460	0.718280
H	-2.773445	-2.056809	-0.959389
H	-4.400960	1.102466	-0.058533
H	-4.443452	-0.289009	-1.136016
H	-4.737356	-0.501778	0.590987
H	-1.188029	0.158293	1.686982
H	-2.449733	1.387983	1.605928
H	-2.816326	-0.209272	2.260024
H	0.293040	0.981696	-2.439463
H	0.846824	-0.684147	-2.452679
H	0.707380	2.458811	-0.571010
H	3.816204	-0.867459	1.312587
H	2.191967	3.093312	1.290473
H	3.756173	1.417471	2.240889

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	C12	1.730674
O2	C6	1.417693
O2	N4	1.394892
O3	C7	1.208627
N4	C7	1.362944
N4	C10	1.439549
C5	C9	1.531963
C5	C8	1.517742
C5	C7	1.522906
C5	C6	1.524446
C6	H17	1.089989
C6	H18	1.098081
C8	H19	1.089293
C8	H21	1.091241
C8	H20	1.090637
C9	H22	1.091140
C9	H23	1.089736
C9	H24	1.091367
C10	H25	1.089463
C10	C11	1.507788
C10	H26	1.089213
C11	C12	1.391860
C11	C13	1.393682
C12	C14	1.387515
C13	C15	1.384489
C13	H27	1.082899
C14	H28	1.081149
C14	C16	1.384182
C15	H29	1.081523
C15	C16	1.386518
C16	H30	1.081791

Total SCF energy

	Value	Units
Total Energy	-1131.14177922	Eh
Nuclear Repulsion	1257.73807788	Eh
Electronic Energy	-2388.87985710	Eh
One Electron Energy	-4045.78909566	Eh
Two Electron Energy	1656.90923856	Eh
Potential Energy	-2258.75025389	Eh
Kinetic Energy	1127.60847467	Eh
Virial Ratio	2.00313345
Dispersion correction	-0.015115753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.14943	17.04188	-0.10755
y	7.33076	-7.62988	-0.29913
z	7.81761	-7.06683	0.75078
μ [Debye]			2.07232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14177922	Eh
Final Single Point Energy	-1131.15689497
Nuclear Repulsion	1257.73807788	Eh
Dispersion correction	-0.015115753	Eh

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