clomazone_CONF2_water

Title:	clomazone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369704
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_CONF2_water
Cl	2.443437	-2.018285	-0.054486
O	-0.962949	-1.173668	-0.567265
O	-2.399225	1.027668	1.665315
N	-1.028333	-0.462894	0.620303
C	-2.986820	0.001503	-0.497052
C	-1.910219	-0.533228	-1.432073
C	-2.135786	0.282879	0.730873
C	-3.644159	1.266959	-1.018279
C	-4.033170	-1.058811	-0.149139
C	0.198134	-0.383362	1.365143
C	1.266716	0.348797	0.597918
C	2.304758	-0.287578	-0.074662
C	1.208000	1.739706	0.528532
C	3.265031	0.428867	-0.776265
C	2.152070	2.470063	-0.172361
C	3.186640	1.810753	-0.822645
H	-2.263653	-1.278414	-2.143160
H	-1.416294	0.281812	-1.973365
H	-4.173067	1.058765	-1.949244
H	-4.372330	1.653099	-0.304975
H	-2.912004	2.050594	-1.216648
H	-4.640536	-1.279549	-1.027730
H	-3.579612	-1.992116	0.187136
H	-4.699497	-0.704211	0.638045
H	0.513068	-1.383913	1.659925
H	-0.035858	0.153149	2.283944
H	0.403090	2.252442	1.041844
H	4.067109	-0.089560	-1.283832
H	2.084925	3.548993	-0.205648
H	3.936187	2.368276	-1.368055

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	1.736371
O2	C6	1.433659
O2	N4	1.385566
O3	C7	1.223639
N4	C7	1.339722
N4	C10	1.437127
C5	C8	1.518272
C5	C7	1.520273
C5	C9	1.529757
C5	C6	1.522915
C6	H17	1.088973
C6	H18	1.096015
C8	H20	1.090018
C8	H21	1.090635
C8	H19	1.090772
C9	H23	1.090804
C9	H24	1.090592
C9	H22	1.090661
C10	C11	1.505509
C10	H25	1.089579
C10	H26	1.089400
C11	C12	1.390995
C11	C13	1.393876
C12	C14	1.388404
C13	C15	1.384175
C13	H27	1.083636
C14	C16	1.384885
C14	H28	1.081536
C15	C16	1.388486
C15	H29	1.081530
C16	H30	1.081723

Solvation input


CPCM Dielectric	-0.02790042Eh
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	-1131.15348592	Eh
Nuclear Repulsion	1240.23155187	Eh
Electronic Energy	-2371.38503779	Eh
One Electron Energy	-4011.04659807	Eh
Two Electron Energy	1639.66156028	Eh
Potential Energy	-2258.72430293	Eh
Kinetic Energy	1127.57081701	Eh
Virial Ratio	2.00317733
Dispersion correction	-0.014448490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75755	19.01657	0.25902
y	8.96156	-8.68803	0.27353
z	-5.11822	3.56225	-1.55596
μ [Debye]			4.06921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15348592	Eh
Final Single Point Energy	-1131.16793441
CPCM Dielectric	-0.02790042	Eh
Nuclear Repulsion	1240.23155187	Eh
Dispersion correction	-0.014448490	Eh

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