clomazone_CONF14_water

Title:	clomazone_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369709
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_CONF14_water
Cl	3.134859	-1.787358	0.143292
O	-1.718216	0.077243	1.707217
O	-1.303914	-1.022179	-1.525247
N	-1.086560	-0.661583	0.708960
C	-3.057482	0.109060	-0.219054
C	-3.092653	0.085905	1.305591
C	-1.733740	-0.588038	-0.467173
C	-4.213821	-0.650272	-0.847177
C	-2.969051	1.530233	-0.780555
C	0.305767	-0.948693	0.898346
C	1.244278	0.142309	0.437562
C	2.553105	-0.151418	0.061477
C	0.847219	1.475968	0.374264
C	3.429104	0.826393	-0.385320
C	1.709816	2.466826	-0.068511
C	3.001260	2.142431	-0.454793
H	-3.558790	0.960968	1.755685
H	-3.586612	-0.819893	1.674586
H	-4.267433	-1.677098	-0.483130
H	-5.158855	-0.159380	-0.610608
H	-4.118674	-0.677691	-1.933031
H	-2.171164	2.112135	-0.316890
H	-2.791163	1.513412	-1.856380
H	-3.909574	2.053904	-0.604226
H	0.506623	-1.873839	0.358716
H	0.464647	-1.179624	1.953446
H	-0.150856	1.756951	0.681389
H	4.435742	0.561234	-0.679085
H	1.369021	3.492795	-0.109282
H	3.679951	2.908098	-0.805846

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	1.738226
O2	N4	1.393331
O2	C6	1.431941
O3	C7	1.221781
N4	C10	1.434180
N4	C7	1.344448
C5	C6	1.525226
C5	C9	1.530633
C5	C7	1.516510
C5	C8	1.519290
C6	H17	1.088854
C6	H18	1.095729
C8	H20	1.090885
C8	H21	1.090359
C8	H19	1.090769
C9	H22	1.090972
C9	H23	1.090562
C9	H24	1.090828
C10	H25	1.089697
C10	H26	1.091700
C10	C11	1.511096
C11	C12	1.393106
C11	C13	1.392950
C12	C14	1.386765
C13	C15	1.386334
C13	H27	1.081402
C14	C16	1.385580
C14	H28	1.081632
C15	C16	1.386461
C15	H29	1.081858
C16	H30	1.081714

Solvation input


CPCM Dielectric	-0.02995556Eh
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	-1131.15346818	Eh
Nuclear Repulsion	1233.21372183	Eh
Electronic Energy	-2364.36719001	Eh
One Electron Energy	-3997.06039640	Eh
Two Electron Energy	1632.69320639	Eh
Potential Energy	-2258.70656124	Eh
Kinetic Energy	1127.55309306	Eh
Virial Ratio	2.00319309
Dispersion correction	-0.014616688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.54311	21.40752	-1.13559
y	10.86524	-9.43270	1.43254
z	-1.84982	3.16112	1.31130
μ [Debye]			5.71833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15346818	Eh
Final Single Point Energy	-1131.16808487
CPCM Dielectric	-0.02995556	Eh
Nuclear Repulsion	1233.21372183	Eh
Dispersion correction	-0.014616688	Eh

Report data

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