clomazone_CONF2_octanol

Title:	clomazone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369722
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_CONF2_octanol
Cl	2.475129	-2.013398	-0.052702
O	-0.984014	-1.178392	-0.578294
O	-2.398403	1.032878	1.658634
N	-1.023125	-0.437960	0.592719
C	-3.005058	-0.002446	-0.495925
C	-1.934450	-0.545556	-1.435652
C	-2.141485	0.290569	0.725061
C	-3.662497	1.262040	-1.021985
C	-4.050065	-1.058074	-0.130208
C	0.200494	-0.386384	1.339766
C	1.280493	0.349759	0.588169
C	2.331127	-0.282698	-0.068834
C	1.218223	1.740880	0.517341
C	3.299758	0.437862	-0.755256
C	2.170688	2.474508	-0.168363
C	3.217527	1.819129	-0.802697
H	-2.293339	-1.294013	-2.141498
H	-1.447458	0.267357	-1.987758
H	-4.182640	1.057230	-1.958767
H	-4.396691	1.646883	-0.313952
H	-2.931382	2.049388	-1.211731
H	-4.658672	-1.299428	-1.003025
H	-3.595001	-1.984187	0.225278
H	-4.718130	-0.691485	0.650428
H	0.504595	-1.396644	1.614244
H	-0.029551	0.135044	2.268764
H	0.403339	2.250807	1.018427
H	4.111331	-0.078365	-1.250594
H	2.100499	3.553641	-0.204107
H	3.974398	2.379830	-1.335390

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	1.736755
O2	C6	1.427891
O2	N4	1.386016
O3	C7	1.220077
N4	C7	1.341267
N4	C10	1.434567
C5	C8	1.519174
C5	C7	1.523950
C5	C9	1.529751
C5	C6	1.524551
C6	H17	1.089591
C6	H18	1.096727
C8	H20	1.090163
C8	H21	1.091077
C8	H19	1.090897
C9	H23	1.091393
C9	H24	1.090913
C9	H22	1.091084
C10	C11	1.507714
C10	H25	1.090156
C10	H26	1.089883
C11	C12	1.391218
C11	C13	1.394314
C12	C14	1.388750
C13	C15	1.384048
C13	H27	1.084043
C14	C16	1.384526
C14	H28	1.081897
C15	C16	1.388443
C15	H29	1.082004
C16	H30	1.082128

Solvation input


CPCM Dielectric	-0.02266792Eh
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	-1131.16065331	Eh
Nuclear Repulsion	1237.75198715	Eh
Electronic Energy	-2368.91264046	Eh
One Electron Energy	-4006.01397873	Eh
Two Electron Energy	1637.10133826	Eh
Potential Energy	-2258.71982397	Eh
Kinetic Energy	1127.55917066	Eh
Virial Ratio	2.00319405
Dispersion correction	-0.014380618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93755	19.15853	0.22098
y	8.88277	-8.62506	0.25772
z	-5.06937	3.62693	-1.44244
μ [Debye]			3.76656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.16065331	Eh
Final Single Point Energy	-1131.17503393
CPCM Dielectric	-0.02266792	Eh
Nuclear Repulsion	1237.75198715	Eh
Dispersion correction	-0.014380618	Eh

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