clomazone_CONF17_water

Title:	clomazone_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369707
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_CONF17_water
Cl	2.608634	-1.890977	-0.326585
O	-1.852939	0.371694	1.705172
O	-1.014877	-1.290158	-1.179871
N	-1.107521	-0.549297	0.967262
C	-2.909507	0.046257	-0.356133
C	-3.158336	0.291622	1.127133
C	-1.583187	-0.684272	-0.285029
C	-3.988136	-0.799510	-1.008995
C	-2.683877	1.350411	-1.124656
C	0.271908	-0.700712	1.363091
C	1.204444	0.239695	0.641148
C	2.262134	-0.196666	-0.151644
C	1.011117	1.617594	0.748663
C	3.093636	0.693901	-0.817500
C	1.828048	2.518923	0.088387
C	2.872309	2.054897	-0.699267
H	-3.671406	1.226651	1.346319
H	-3.709769	-0.540785	1.578113
H	-3.737934	-1.018909	-2.046910
H	-4.128793	-1.745562	-0.484838
H	-4.940254	-0.267704	-1.003539
H	-1.924219	1.978975	-0.656956
H	-2.370512	1.150015	-2.149301
H	-3.613030	1.920098	-1.162729
H	0.546809	-1.740101	1.200246
H	0.322060	-0.541827	2.439952
H	0.205842	1.991399	1.367710
H	3.907395	0.324449	-1.426407
H	1.653370	3.581044	0.193542
H	3.519496	2.747751	-1.219712

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	1.738205
O2	C6	1.429896
O2	N4	1.395845
O3	C7	1.220990
N4	C7	1.346369
N4	C10	1.443063
C5	C6	1.523876
C5	C9	1.530475
C5	C7	1.515867
C5	C8	1.518220
C6	H17	1.088835
C6	H18	1.095611
C8	H20	1.090660
C8	H19	1.089956
C8	H21	1.090585
C9	H22	1.091291
C9	H23	1.090070
C9	H24	1.090559
C10	C11	1.508373
C10	H26	1.089674
C10	H25	1.087391
C11	C12	1.391991
C11	C13	1.395543
C12	C14	1.388477
C13	H27	1.082320
C13	C15	1.384101
C14	C16	1.383935
C14	H28	1.081419
C15	H29	1.081513
C15	C16	1.387876
C16	H30	1.081555

Solvation input


CPCM Dielectric	-0.03033190Eh
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	-1131.15230102	Eh
Nuclear Repulsion	1248.12870704	Eh
Electronic Energy	-2379.28100806	Eh
One Electron Energy	-4027.39070836	Eh
Two Electron Energy	1648.10970030	Eh
Potential Energy	-2258.72289281	Eh
Kinetic Energy	1127.57059179	Eh
Virial Ratio	2.00317648
Dispersion correction	-0.014971043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96868	18.84325	-1.12543
y	11.17626	-9.39156	1.78469
z	-1.57771	2.71312	1.13541
μ [Debye]			6.09018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15230102	Eh
Final Single Point Energy	-1131.16727206
CPCM Dielectric	-0.0303319	Eh
Nuclear Repulsion	1248.12870704	Eh
Dispersion correction	-0.014971043	Eh

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