clomazone_CONF18_water

Title:	clomazone_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369706
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_CONF18_water
Cl	2.354253	-0.881815	2.031052
O	-1.494495	-1.080491	-1.738416
O	-1.311893	-0.179194	1.568374
N	-0.973156	-1.180741	-0.445001
C	-2.897940	0.099382	-0.291971
C	-2.877448	-0.796908	-1.524307
C	-1.660131	-0.406107	0.421224
C	-2.659533	1.567872	-0.651407
C	-4.150547	-0.066987	0.548921
C	0.442166	-1.456455	-0.368247
C	1.294985	-0.212099	-0.393700
C	2.161050	0.138887	0.638426
C	1.222617	0.650028	-1.489176
C	2.919683	1.301510	0.593906
C	1.968781	1.814364	-1.547591
C	2.819464	2.141963	-0.500973
H	-3.424088	-1.729416	-1.343545
H	-3.259348	-0.324321	-2.427898
H	-1.776589	1.701083	-1.279007
H	-3.520220	1.956391	-1.197207
H	-2.528573	2.173033	0.245779
H	-5.027374	0.256663	-0.013235
H	-4.303506	-1.106441	0.841284
H	-4.097136	0.536929	1.454618
H	0.692544	-2.112454	-1.201388
H	0.611998	-2.039201	0.533743
H	0.572030	0.398533	-2.316383
H	3.582809	1.547965	1.411831
H	1.890605	2.461168	-2.410820
H	3.409311	3.048030	-0.534339

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	1.737402
O2	N4	1.398130
O2	C6	1.427873
O3	C7	1.220128
N4	C10	1.443969
N4	C7	1.349940
C5	C9	1.517828
C5	C8	1.530521
C5	C7	1.515367
C5	C6	1.523945
C6	H17	1.095929
C6	H18	1.088881
C8	H19	1.091429
C8	H20	1.090700
C8	H21	1.090098
C9	H24	1.089887
C9	H22	1.090685
C9	H23	1.090567
C10	H26	1.087208
C10	H25	1.089563
C10	C11	1.508764
C11	C13	1.395911
C11	C12	1.392316
C12	C14	1.388956
C13	C15	1.384143
C13	H27	1.082028
C14	C16	1.383895
C14	H28	1.081424
C15	C16	1.387945
C15	H29	1.081495
C16	H30	1.081661

Solvation input


CPCM Dielectric	-0.02988949Eh
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	-1131.15236645	Eh
Nuclear Repulsion	1249.97522526	Eh
Electronic Energy	-2381.12759171	Eh
One Electron Energy	-4031.06361435	Eh
Two Electron Energy	1649.93602264	Eh
Potential Energy	-2258.72077335	Eh
Kinetic Energy	1127.56840689	Eh
Virial Ratio	2.00317849
Dispersion correction	-0.015074676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.85861	18.09685	-0.76176
y	7.69427	-7.26669	0.42758
z	-10.45456	8.21368	-2.24088
μ [Debye]			6.11334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15236645	Eh
Final Single Point Energy	-1131.16744113
CPCM Dielectric	-0.02988949	Eh
Nuclear Repulsion	1249.97522526	Eh
Dispersion correction	-0.015074676	Eh

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