clomazone_CONF22_octanol

Title:	clomazone_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278724
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
clomazone_CONF22_octanol
H	-0.584083	-2.430204	1.167751
C	-1.306460	-1.871809	0.586642
C	-1.282088	-0.477058	0.628650
C	-2.252345	0.200087	-0.107128
Cl	-2.334859	1.935036	-0.096389
C	-3.205182	-0.476201	-0.857507
H	-3.952851	0.077006	-1.409941
C	-3.195137	-1.859964	-0.890766
C	-2.241963	-2.560929	-0.166211
H	-2.231803	-3.642743	-0.179392
C	-0.234470	0.220146	1.463809
C	1.693428	0.874780	-0.007709
N	1.095766	0.113904	0.928819
O	1.693005	-1.135262	1.056684
C	3.041670	-0.911883	0.642722
H	3.627232	-0.523937	1.484769
H	3.452656	-1.871141	0.330058
C	2.929666	0.119761	-0.471574
C	4.144612	1.023861	-0.571918
C	2.607886	-0.531105	-1.818971
H	-0.224131	-0.196881	2.472183
H	-0.443765	1.282273	1.570634
O	1.303293	1.963341	-0.388269
H	2.387246	0.223224	-2.575032
H	1.751511	-1.205559	-1.758096
H	3.464731	-1.111020	-2.165694
H	4.348922	1.533461	0.370836
H	4.007858	1.782296	-1.343003
H	5.029392	0.442084	-0.835384
H	-3.938669	-2.385115	-1.475829

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082276
C2	C3	1.395596
C2	C9	1.384500
C3	C11	1.510327
C3	C4	1.393303
C4	Cl5	1.736943
C4	C6	1.388644
C6	C8	1.384199
C6	H7	1.081772
C8	C9	1.387398
C8	H30	1.082092
C9	H10	1.081942
C11	N13	1.437717
C11	H21	1.091255
C11	H22	1.087810
C12	C18	1.521022
C12	N13	1.346557
C12	O23	1.217373
N13	O14	1.390489
O14	C15	1.428342
C15	C18	1.522659
C15	H16	1.096553
C15	H17	1.089424
C18	C20	1.530571
C18	C19	1.517748
C19	H29	1.091199
C19	H27	1.090972
C19	H28	1.090182
C20	H25	1.091775
C20	H26	1.091193
C20	H24	1.090561

Solvation input


CPCM Dielectric	-0.02394524Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
Cl	2.3800
N	1.8900
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1131.15919986	Eh
Nuclear Repulsion	1241.49848275	Eh
Electronic Energy	-2372.65768261	Eh
One Electron Energy	-4013.95369015	Eh
Two Electron Energy	1641.29600754	Eh
Potential Energy	-2258.71930499	Eh
Kinetic Energy	1127.56010513	Eh
Virial Ratio	2.00319193
Dispersion correction	-0.014403353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56318	-17.84698	0.71620
y	-10.12839	7.93090	-2.19749
z	-3.78746	4.17906	0.39160
μ [Debye]			5.95846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15919986	Eh
CPCM Dielectric	-0.02394524	Eh
Nuclear Repulsion	1241.49848275	Eh
Dispersion correction	-0.014403353	Eh

Report data

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