acetochlor_CONF99_octanol

Title:	acetochlor_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF99_octanol
Cl	2.024542	-2.588027	-0.806201
O	-2.506796	0.333840	0.506461
O	-1.463337	-2.298388	-0.985375
N	-0.434723	-0.640982	0.156642
C	0.628026	0.306108	0.267171
C	0.716714	1.375621	-0.631461
C	1.550278	0.147557	1.310852
C	-0.273112	1.619784	-1.741747
C	-1.544796	-0.518181	1.063938
C	1.775447	2.270138	-0.484843
C	2.580170	1.073644	1.430525
C	2.698920	2.124231	0.534692
C	1.441384	-0.965454	2.309687
C	-0.492026	-1.584530	-0.821274
C	-1.109131	2.874150	-1.506560
C	0.726971	-1.749261	-1.711043
C	-3.661093	0.450166	1.315094
C	-4.597065	1.462959	0.701352
H	0.273930	1.726602	-2.681900
H	-0.943942	0.773160	-1.878734
H	-1.174142	-0.113121	2.011983
H	-1.960598	-1.510381	1.268710
H	1.872349	3.093595	-1.182815
H	3.303978	0.960557	2.228751
H	3.514785	2.829166	0.632177
H	0.862218	-0.651692	3.181644
H	0.962793	-1.855072	1.905449
H	2.427933	-1.254065	2.671461
H	-0.487144	3.767731	-1.444370
H	-1.680567	2.800071	-0.581566
H	-1.815532	3.020088	-2.324839
H	1.134863	-0.812939	-2.082500
H	0.457143	-2.375978	-2.556889
H	-4.160378	-0.523934	1.403681
H	-3.388137	0.760575	2.332645
H	-5.504355	1.534378	1.301764
H	-4.145330	2.455205	0.663539
H	-4.888963	1.177576	-0.310238

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	C16	1.790519
O2	C9	1.400773
O2	C17	1.414150
O3	C14	1.216539
N4	C9	1.438933
N4	C14	1.360105
N4	C5	1.427807
C5	C6	1.399737
C5	C7	1.401769
C6	C8	1.507351
C6	C10	1.393762
C7	C13	1.499441
C7	C11	1.390193
C8	H19	1.092956
C8	H20	1.088830
C8	C15	1.525672
C9	H22	1.095118
C9	H21	1.095558
C10	C12	1.383309
C10	H23	1.083806
C11	C12	1.385767
C11	H24	1.083444
C12	H25	1.082623
C13	H28	1.089704
C13	H26	1.092789
C13	H27	1.088062
C14	C16	1.518150
C15	H30	1.089789
C15	H31	1.090817
C15	H29	1.090515
C16	H32	1.086764
C16	H33	1.086755
C17	H35	1.098303
C17	H34	1.098182
C17	C18	1.509461
C18	H37	1.090893
C18	H36	1.090307
C18	H38	1.090854

Solvation input


CPCM Dielectric	-0.02491856Eh
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	-1211.04847197	Eh
Nuclear Repulsion	1555.95084936	Eh
Electronic Energy	-2766.99932133	Eh
One Electron Energy	-4748.05380844	Eh
Two Electron Energy	1981.05448710	Eh
Potential Energy	-2417.98912724	Eh
Kinetic Energy	1206.94065527	Eh
Virial Ratio	2.00340350
Dispersion correction	-0.020742750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.65159	17.02801	0.37643
y	18.88000	-17.35465	1.52536
z	5.67537	-4.85976	0.81561
μ [Debye]			4.49951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04847197	Eh
Final Single Point Energy	-1211.06921472
CPCM Dielectric	-0.02491856	Eh
Nuclear Repulsion	1555.95084936	Eh
Dispersion correction	-0.020742750	Eh

Report data

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