clomazone_CONF25_octanol

Title:	clomazone_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369718
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_CONF25_octanol
Cl	1.983833	-0.394567	2.240865
O	-1.308382	-0.769199	-1.749273
O	-1.560144	-0.575328	1.676651
N	-0.904513	-1.066858	-0.451418
C	-2.928061	0.029967	-0.276652
C	-2.722690	-0.615844	-1.640049
C	-1.740464	-0.554106	0.472961
C	-2.742576	1.548328	-0.335873
C	-4.250441	-0.341204	0.368900
C	0.482591	-1.419325	-0.306819
C	1.417960	-0.239912	-0.425607
C	2.119476	0.295241	0.652837
C	1.605937	0.360669	-1.671203
C	2.968400	1.384110	0.504392
C	2.438390	1.454974	-1.833430
C	3.121573	1.968890	-0.740799
H	-3.207941	-1.598045	-1.691056
H	-3.053608	-0.006896	-2.480864
H	-3.558409	2.000718	-0.901989
H	-2.748492	1.983470	0.664297
H	-1.804923	1.830990	-0.818523
H	-5.082664	0.033490	-0.229531
H	-4.366133	-1.422100	0.462366
H	-4.338068	0.094901	1.364333
H	0.719719	-2.163524	-1.068702
H	0.580734	-1.918983	0.654352
H	1.098728	-0.048715	-2.535126
H	3.505040	1.773392	1.359270
H	2.561127	1.898234	-2.812701
H	3.780892	2.819449	-0.853526

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	1.736683
O2	N4	1.391452
O2	C6	1.426785
O3	C7	1.217307
N4	C10	1.438471
N4	C7	1.347667
C5	C8	1.530795
C5	C9	1.517628
C5	C6	1.522531
C5	C7	1.521002
C6	H18	1.089630
C6	H17	1.096717
C8	H21	1.091807
C8	H19	1.091205
C8	H20	1.090745
C9	H23	1.091081
C9	H24	1.090299
C9	H22	1.091380
C10	H26	1.087722
C10	H25	1.091113
C10	C11	1.509980
C11	C13	1.395544
C11	C12	1.393397
C12	C14	1.388648
C13	C15	1.384485
C13	H27	1.082229
C14	C16	1.384171
C14	H28	1.081822
C15	C16	1.387332
C15	H29	1.081904
C16	H30	1.082063

Solvation input


CPCM Dielectric	-0.02383885Eh
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	-1131.15915491	Eh
Nuclear Repulsion	1244.48176421	Eh
Electronic Energy	-2375.64091912	Eh
One Electron Energy	-4019.93599246	Eh
Two Electron Energy	1644.29507334	Eh
Potential Energy	-2258.72009244	Eh
Kinetic Energy	1127.56093753	Eh
Virial Ratio	2.00319115
Dispersion correction	-0.014531301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29324	16.93622	-0.35702
y	5.38594	-4.94507	0.44087
z	-11.35752	9.09132	-2.26621
μ [Debye]			5.93798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15915491	Eh
Final Single Point Energy	-1131.17368621
CPCM Dielectric	-0.02383885	Eh
Nuclear Repulsion	1244.48176421	Eh
Dispersion correction	-0.014531301	Eh

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