clomazone_CONF17_octanol

Title:	clomazone_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369724
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_octanol
Cl	2.756591	-1.840647	-0.334501
O	-1.766676	0.478403	1.572058
O	-1.214735	-1.421356	-1.241878
N	-1.093455	-0.485955	0.827939
C	-3.002711	0.027410	-0.364854
C	-3.116335	0.380559	1.113887
C	-1.682233	-0.725345	-0.358394
C	-4.149743	-0.839745	-0.854401
C	-2.828384	1.267419	-1.244597
C	0.278211	-0.728578	1.177473
C	1.255203	0.251450	0.569406
C	2.394302	-0.152758	-0.122608
C	1.050263	1.624621	0.710266
C	3.291535	0.761881	-0.657713
C	1.933253	2.549824	0.180067
C	3.057990	2.117613	-0.507321
H	-3.599832	1.336466	1.311700
H	-3.635679	-0.409151	1.669035
H	-4.001943	-1.138414	-1.892307
H	-4.256049	-1.744241	-0.253671
H	-5.090561	-0.290093	-0.799486
H	-2.011426	1.906199	-0.903478
H	-2.621480	0.984832	-2.277513
H	-3.742748	1.862458	-1.237054
H	0.500020	-1.748154	0.868859
H	0.355352	-0.717706	2.266139
H	0.185501	1.980074	1.254285
H	4.166916	0.414325	-1.189816
H	1.744400	3.607280	0.309729
H	3.757419	2.830350	-0.923776

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	1.739288
O2	N4	1.391735
O2	C6	1.428661
O3	C7	1.218002
N4	C10	1.436143
N4	C7	1.345865
C5	C6	1.524565
C5	C9	1.530346
C5	C7	1.519982
C5	C8	1.518979
C6	H17	1.089338
C6	H18	1.096152
C8	H21	1.090996
C8	H19	1.090090
C8	H20	1.091004
C9	H22	1.091706
C9	H23	1.090679
C9	H24	1.090958
C10	C11	1.511527
C10	H26	1.091450
C10	H25	1.088107
C11	C12	1.392772
C11	C13	1.395507
C12	C14	1.388499
C13	H27	1.081719
C13	C15	1.384479
C14	C16	1.383897
C14	H28	1.081767
C15	H29	1.081985
C15	C16	1.387207
C16	H30	1.081956

Solvation input


CPCM Dielectric	-0.02405024Eh
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	-1131.15911732	Eh
Nuclear Repulsion	1236.43843520	Eh
Electronic Energy	-2367.59755252	Eh
One Electron Energy	-4003.70079910	Eh
Two Electron Energy	1636.10324658	Eh
Potential Energy	-2258.71696373	Eh
Kinetic Energy	1127.55784640	Eh
Virial Ratio	2.00319387
Dispersion correction	-0.014488997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77698	19.79757	-0.97941
y	10.76570	-9.04313	1.72257
z	-1.17351	2.31369	1.14018
μ [Debye]			5.81094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15911732	Eh
Final Single Point Energy	-1131.17360632
CPCM Dielectric	-0.02405024	Eh
Nuclear Repulsion	1236.4384352	Eh
Dispersion correction	-0.014488997	Eh

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