acetochlor_CONF49_water

Title:	acetochlor_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369112
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_CONF49_water
Cl	0.901843	-3.166572	-2.038302
O	-2.325152	0.659071	1.134573
O	-1.114153	-2.395413	-0.123135
N	-0.261394	-0.422035	0.593928
C	0.798683	0.536208	0.548382
C	0.785504	1.573826	-0.386253
C	1.833552	0.404517	1.486711
C	-0.296105	1.751243	-1.417615
C	-1.316558	-0.203285	1.569792
C	1.836109	2.491509	-0.360589
C	2.854429	1.345420	1.484957
C	2.856035	2.385196	0.566147
C	1.854868	-0.730257	2.466045
C	-0.245334	-1.544619	-0.169408
C	-1.136188	3.001855	-1.174787
C	0.955206	-1.662152	-1.096348
C	-3.256726	0.095166	0.221431
C	-4.377232	1.081765	-0.004517
H	0.173164	1.825621	-2.401470
H	-0.944876	0.877712	-1.458868
H	-0.869959	0.272498	2.441696
H	-1.720358	-1.171498	1.875437
H	1.849482	3.297553	-1.084571
H	3.659989	1.256254	2.203136
H	3.662314	3.107164	0.568719
H	1.709653	-1.694993	1.979941
H	2.807627	-0.766067	2.990076
H	1.073394	-0.633793	3.221000
H	-1.923045	3.085059	-1.924889
H	-0.530140	3.906300	-1.231028
H	-1.608810	2.979551	-0.194127
H	1.885276	-1.652811	-0.528564
H	0.986464	-0.832085	-1.800797
H	-2.775317	-0.139276	-0.734075
H	-3.654415	-0.843272	0.625961
H	-4.011654	2.014825	-0.434874
H	-5.098518	0.657270	-0.702751
H	-4.905477	1.311160	0.921436

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	1.775783
O2	C9	1.396544
O2	C17	1.421143
O3	C14	1.216897
N4	C14	1.357621
N4	C9	1.453800
N4	C5	1.429709
C5	C6	1.396556
C5	C7	1.403124
C6	C10	1.395196
C6	C8	1.505012
C7	C13	1.499087
C7	C11	1.388341
C8	C15	1.526019
C8	H20	1.088881
C8	H19	1.092573
C9	H21	1.089053
C9	H22	1.092662
C10	C12	1.382169
C10	H23	1.083529
C11	C12	1.387569
C11	H24	1.082894
C12	H25	1.082280
C13	H27	1.087952
C13	H28	1.090855
C13	H26	1.090000
C14	C16	1.521292
C15	H31	1.088836
C15	H30	1.090173
C15	H29	1.090284
C16	H33	1.089145
C16	H32	1.089723
C17	H34	1.095312
C17	H35	1.096571
C17	C18	1.509955
C18	H36	1.090622
C18	H38	1.090437
C18	H37	1.089945

Solvation input


CPCM Dielectric	-0.03271897Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04263122	Eh
Nuclear Repulsion	1545.29400402	Eh
Electronic Energy	-2756.33663523	Eh
One Electron Energy	-4726.02858293	Eh
Two Electron Energy	1969.69194769	Eh
Potential Energy	-2417.98358614	Eh
Kinetic Energy	1206.94095492	Eh
Virial Ratio	2.00339841
Dispersion correction	-0.021435472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91428	12.04450	1.13021
y	20.20098	-18.41651	1.78447
z	6.72372	-6.20219	0.52153
μ [Debye]			5.53022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04263122	Eh
Final Single Point Energy	-1211.06406669
CPCM Dielectric	-0.03271897	Eh
Nuclear Repulsion	1545.29400402	Eh
Dispersion correction	-0.021435472	Eh

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