acetochlor_CONF47_water

Title:	acetochlor_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369113
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_CONF47_water
Cl	0.800533	-3.169286	-1.993293
O	-2.279451	0.963701	0.996052
O	-1.255843	-2.222650	-0.211096
N	-0.306207	-0.300397	0.526289
C	0.817119	0.584618	0.521747
C	0.907800	1.620826	-0.410481
C	1.805288	0.384628	1.498372
C	-0.116175	1.862945	-1.486911
C	-1.381482	-0.002923	1.458649
C	2.012716	2.470359	-0.339906
C	2.883513	1.258338	1.539002
C	2.986677	2.298431	0.625748
C	1.722652	-0.760664	2.463448
C	-0.331819	-1.430713	-0.225230
C	-0.884158	3.166065	-1.283205
C	0.901271	-1.643015	-1.090524
C	-3.226287	0.540290	0.023130
C	-4.287207	-0.392692	0.570183
H	0.398663	1.903280	-2.449868
H	-0.816012	1.031427	-1.554411
H	-0.935348	0.416844	2.359078
H	-1.874367	-0.936508	1.732674
H	2.106649	3.274515	-1.060036
H	3.653587	1.116903	2.287172
H	3.835860	2.968307	0.663901
H	0.863774	-0.679194	3.132526
H	1.636588	-1.720297	1.949351
H	2.615339	-0.800382	3.086171
H	-1.390461	3.184811	-0.318832
H	-1.638447	3.290366	-2.060689
H	-0.220846	4.030585	-1.325871
H	1.804562	-1.671973	-0.482158
H	1.010940	-0.835269	-1.813264
H	-3.694822	1.457901	-0.335525
H	-2.728483	0.086786	-0.840140
H	-3.883139	-1.357052	0.878545
H	-4.807582	0.051056	1.419579
H	-5.026164	-0.586595	-0.208106

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	1.776132
O2	C17	1.422094
O2	C9	1.398108
O3	C14	1.217039
N4	C14	1.357590
N4	C9	1.453961
N4	C5	1.430082
C5	C6	1.396782
C5	C7	1.403663
C6	C8	1.505273
C6	C10	1.395538
C7	C13	1.499965
C7	C11	1.388376
C8	H19	1.092690
C8	H20	1.088922
C8	C15	1.526242
C9	H22	1.090691
C9	H21	1.089042
C10	C12	1.382262
C10	H23	1.083549
C11	C12	1.387973
C11	H24	1.082948
C12	H25	1.082267
C13	H28	1.089152
C13	H26	1.091776
C13	H27	1.092061
C14	C16	1.521288
C15	H30	1.090360
C15	H31	1.090504
C15	H29	1.089362
C16	H33	1.089419
C16	H32	1.089441
C17	H35	1.094856
C17	H34	1.090948
C17	C18	1.515016
C18	H37	1.090493
C18	H36	1.090114
C18	H38	1.090591

Solvation input


CPCM Dielectric	-0.03231982Eh
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	-1211.04120014	Eh
Nuclear Repulsion	1548.17325300	Eh
Electronic Energy	-2759.21445314	Eh
One Electron Energy	-4731.84369445	Eh
Two Electron Energy	1972.62924131	Eh
Potential Energy	-2417.96603487	Eh
Kinetic Energy	1206.92483473	Eh
Virial Ratio	2.00341062
Dispersion correction	-0.021524683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92341	11.11016	1.18676
y	17.75972	-16.08383	1.67589
z	7.38714	-6.86457	0.52257
μ [Debye]			5.38602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04120014	Eh
Final Single Point Energy	-1211.06272482
CPCM Dielectric	-0.03231982	Eh
Nuclear Repulsion	1548.173253	Eh
Dispersion correction	-0.021524683	Eh

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