clomazone_CONF7_octanol

Title:	clomazone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369715
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_CONF7_octanol
Cl	1.502532	-1.241375	-1.269580
O	-1.385187	-1.928621	0.605101
O	-1.249072	1.498369	0.291132
N	-0.797119	-0.682841	0.760922
C	-2.668355	-0.335771	-0.535172
C	-2.203047	-1.788174	-0.556061
C	-1.504676	0.307791	0.207219
C	-2.814482	0.248407	-1.930840
C	-3.943257	-0.141326	0.285035
C	0.415213	-0.640045	1.537455
C	1.425205	0.309605	0.953576
C	1.975945	0.124517	-0.311511
C	1.847219	1.412947	1.686608
C	2.909313	1.004738	-0.836383
C	2.786235	2.299122	1.182967
C	3.313880	2.096370	-0.083479
H	-3.009782	-2.516875	-0.480007
H	-1.612024	-2.000485	-1.454043
H	-1.882078	0.180778	-2.493597
H	-3.581424	-0.289867	-2.489949
H	-3.110257	1.296825	-1.890287
H	-4.171889	0.918481	0.404758
H	-4.789718	-0.609935	-0.219551
H	-3.862705	-0.581703	1.280642
H	0.818535	-1.654237	1.554174
H	0.203834	-0.362154	2.572916
H	1.423377	1.578312	2.669636
H	3.318398	0.838464	-1.824159
H	3.097452	3.150097	1.774231
H	4.042317	2.784524	-0.491852

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	1.734266
O2	N4	1.386388
O2	C6	1.427206
O3	C7	1.220594
N4	C10	1.440342
N4	C7	1.337376
C5	C6	1.525261
C5	C7	1.522979
C5	C8	1.520035
C5	C9	1.528373
C6	H17	1.089776
C6	H18	1.095790
C8	H20	1.091120
C8	H19	1.091167
C8	H21	1.090095
C9	H22	1.090778
C9	H24	1.091629
C9	H23	1.091191
C10	C11	1.504272
C10	H25	1.091574
C10	H26	1.092741
C11	C12	1.392127
C11	C13	1.390250
C12	C14	1.386166
C13	H27	1.083204
C13	C15	1.385897
C14	C16	1.386434
C14	H28	1.081988
C15	C16	1.386868
C15	H29	1.081946
C16	H30	1.082102

Solvation input


CPCM Dielectric	-0.02506356Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1131.15773257	Eh
Nuclear Repulsion	1267.95652786	Eh
Electronic Energy	-2399.11426043	Eh
One Electron Energy	-4067.09361610	Eh
Two Electron Energy	1667.97935566	Eh
Potential Energy	-2258.73518937	Eh
Kinetic Energy	1127.57745680	Eh
Virial Ratio	2.00317519
Dispersion correction	-0.015168072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62295	14.54847	-0.07448
y	4.16374	-5.00065	-0.83692
z	0.79528	-0.70882	0.08646
μ [Debye]			2.14696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15773257	Eh
Final Single Point Energy	-1131.17290064
CPCM Dielectric	-0.02506356	Eh
Nuclear Repulsion	1267.95652786	Eh
Dispersion correction	-0.015168072	Eh

Report data

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