alachlor_CONF48_water

Title:	alachlor_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369041
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
alachlor_CONF48_water
Cl	-0.635601	2.895933	-2.202368
O	2.093033	0.107696	2.304271
O	1.599858	2.148018	-0.542974
N	0.885547	0.143289	0.235910
C	-0.106526	-0.887726	0.222276
C	0.023143	-1.924625	-0.707547
C	-1.152236	-0.857861	1.159274
C	1.130520	-1.980859	-1.728575
C	-1.265033	0.255694	2.172291
C	-0.921922	-2.948698	-0.689974
C	-2.078536	-1.894620	1.130622
C	-1.962860	-2.933327	0.218275
C	2.130966	-0.143632	0.930040
C	0.750530	1.278081	-0.499715
C	0.618366	-1.936018	-3.165604
C	-2.607985	0.366268	2.875882
C	-0.551928	1.381618	-1.279212
C	2.136437	1.477278	2.652435
H	1.845015	-1.171595	-1.583014
H	1.690767	-2.907749	-1.580954
H	-1.046399	1.212548	1.694166
H	-0.482511	0.125031	2.923361
H	-0.835092	-3.765001	-1.397079
H	-2.902765	-1.904334	1.830798
H	2.940119	0.408452	0.445484
H	2.332263	-1.208970	0.823271
H	-2.691415	-3.733929	0.221017
H	-0.040507	-2.775526	-3.388014
H	1.451867	-1.978483	-3.867090
H	0.065417	-1.017562	-3.365135
H	-3.428276	0.495412	2.168517
H	-2.604147	1.232759	3.536843
H	-2.829235	-0.505928	3.491303
H	-1.412837	1.350495	-0.612443
H	-0.647379	0.555672	-1.981924
H	2.195558	1.533479	3.738691
H	1.242971	2.022018	2.334561
H	3.017192	1.972871	2.231547

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	C17	1.775491
O2	C18	1.413809
O2	C13	1.397539
O3	C14	1.216561
N4	C14	1.359090
N4	C13	1.454376
N4	C5	1.430869
C5	C7	1.404410
C5	C6	1.398765
C6	C8	1.507297
C6	C10	1.393622
C7	C11	1.390583
C7	C9	1.509613
C8	H19	1.089311
C8	C15	1.526226
C8	H20	1.093066
C9	H22	1.092483
C9	H21	1.091776
C9	C16	1.520127
C10	H23	1.083461
C10	C12	1.381559
C11	H24	1.081524
C11	C12	1.387325
C12	H27	1.082480
C13	H26	1.089433
C13	H25	1.092849
C14	C17	1.521424
C15	H28	1.090116
C15	H30	1.090471
C15	H29	1.090234
C16	H32	1.089812
C16	H31	1.090835
C16	H33	1.090147
C17	H34	1.089364
C17	H35	1.088624
C18	H38	1.094755
C18	H36	1.089314
C18	H37	1.093648

Solvation input


CPCM Dielectric	-0.03236989Eh
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	-1211.03395246	Eh
Nuclear Repulsion	1548.87915314	Eh
Electronic Energy	-2759.91310560	Eh
One Electron Energy	-4732.90301709	Eh
Two Electron Energy	1972.98991149	Eh
Potential Energy	-2417.95342388	Eh
Kinetic Energy	1206.91947142	Eh
Virial Ratio	2.00340908
Dispersion correction	-0.021158279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12487	0.22150	-0.90336
y	-13.38988	11.41722	-1.97266
z	10.13143	-9.75673	0.37470
μ [Debye]			5.59650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03395246	Eh
Final Single Point Energy	-1211.05511074
CPCM Dielectric	-0.03236989	Eh
Nuclear Repulsion	1548.87915314	Eh
Dispersion correction	-0.021158279	Eh

Report data

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