clomazone_CONF4_octanol

Title:	clomazone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369716
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_CONF4_octanol
Cl	1.316305	-1.758117	0.512763
O	-1.209844	1.259000	-0.588894
O	-1.798117	-1.324277	1.619800
N	-1.021931	0.560473	0.595422
C	-2.684121	-0.553782	-0.541910
C	-2.524006	0.886606	-1.008963
C	-1.803370	-0.526344	0.699098
C	-4.119532	-0.916280	-0.208567
C	-2.075376	-1.550569	-1.531722
C	0.126929	0.958355	1.356724
C	1.396399	0.951772	0.542682
C	2.011801	-0.221272	0.113784
C	1.993949	2.158069	0.191407
C	3.184701	-0.202575	-0.624302
C	3.166820	2.197780	-0.547284
C	3.761916	1.013991	-0.955382
H	-2.572581	1.016916	-2.089633
H	-3.263448	1.541084	-0.531962
H	-4.186713	-1.933184	0.178901
H	-4.545497	-0.242862	0.536751
H	-4.742822	-0.862055	-1.102490
H	-1.062176	-1.273210	-1.827190
H	-2.036417	-2.552882	-1.103257
H	-2.685188	-1.597307	-2.435312
H	0.190049	0.276186	2.205107
H	-0.033644	1.960037	1.761508
H	1.527702	3.082662	0.509793
H	3.645353	-1.129652	-0.938357
H	3.611589	3.149884	-0.804667
H	4.677595	1.029386	-1.531832

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	1.733433
O2	N4	1.387752
O2	C6	1.429041
O3	C7	1.218366
N4	C10	1.434493
N4	C7	1.342597
C5	C7	1.522030
C5	C6	1.522660
C5	C8	1.517540
C5	C9	1.530974
C6	H17	1.089582
C6	H18	1.096652
C8	H21	1.091114
C8	H19	1.090293
C8	H20	1.091071
C9	H23	1.090748
C9	H22	1.091239
C9	H24	1.091114
C10	H25	1.090455
C10	C11	1.508066
C10	H26	1.092246
C11	C12	1.392374
C11	C13	1.391263
C12	C14	1.385935
C13	H27	1.083341
C13	C15	1.386675
C14	C16	1.386659
C14	H28	1.081805
C15	C16	1.386376
C15	H29	1.081928
C16	H30	1.082127

Solvation input


CPCM Dielectric	-0.02470821Eh
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	-1131.16105831	Eh
Nuclear Repulsion	1262.80173374	Eh
Electronic Energy	-2393.96279204	Eh
One Electron Energy	-4056.63351786	Eh
Two Electron Energy	1662.67072581	Eh
Potential Energy	-2258.73183125	Eh
Kinetic Energy	1127.57077294	Eh
Virial Ratio	2.00318409
Dispersion correction	-0.014965694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67833	12.84014	0.16182
y	4.80497	-3.11322	1.69175
z	-7.67432	6.26455	-1.40977
μ [Debye]			5.61251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.16105831	Eh
Final Single Point Energy	-1131.176024
CPCM Dielectric	-0.02470821	Eh
Nuclear Repulsion	1262.80173374	Eh
Dispersion correction	-0.014965694	Eh

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