alachlor_CONF9_water

Title:	alachlor_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369035
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_CONF9_water
Cl	0.160180	1.310597	-2.754670
O	2.486432	-0.132498	1.594043
O	1.150564	2.753124	0.095409
N	0.446390	0.660660	0.609747
C	-0.442810	-0.432858	0.362821
C	-0.030751	-1.496835	-0.452549
C	-1.700647	-0.421498	0.980515
C	1.334738	-1.541623	-1.092986
C	-2.169195	0.691611	1.881126
C	-0.920378	-2.552377	-0.640736
C	-2.557534	-1.494463	0.756347
C	-2.171597	-2.552759	-0.046708
C	1.294907	0.569399	1.790127
C	0.409902	1.805647	-0.115645
C	1.376127	-2.196819	-2.466394
C	-2.167946	0.288235	3.353628
C	-0.602672	1.892147	-1.242633
C	3.492014	0.582420	0.903530
H	1.737367	-0.534702	-1.178973
H	2.016614	-2.075302	-0.425460
H	-3.186174	0.965431	1.591692
H	-1.566521	1.590656	1.754099
H	-0.635328	-3.390670	-1.262604
H	-3.539239	-1.491933	1.215098
H	0.741677	0.016884	2.546670
H	1.481641	1.577809	2.167212
H	-2.847775	-3.381091	-0.214146
H	0.662554	-1.737024	-3.150248
H	1.165743	-3.265107	-2.430108
H	2.370639	-2.083649	-2.898395
H	-1.166203	0.035143	3.701280
H	-2.808595	-0.576680	3.528865
H	-2.536892	1.105169	3.974404
H	-0.865922	2.935547	-1.390949
H	-1.507240	1.314668	-1.084430
H	4.391257	-0.031170	0.915971
H	3.717227	1.535612	1.391638
H	3.232853	0.778699	-0.140009

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	1.790642
O2	C18	1.413899
O2	C13	1.396725
O3	C14	1.220998
N4	C14	1.355920
N4	C13	1.456574
N4	C5	1.430885
C5	C7	1.401367
C5	C6	1.402379
C6	C10	1.393205
C6	C8	1.508882
C7	C9	1.506535
C7	C11	1.391316
C8	H19	1.087839
C8	H20	1.093325
C8	C15	1.522250
C9	H22	1.089786
C9	C16	1.526753
C9	H21	1.092243
C10	C12	1.385070
C10	H23	1.081993
C11	C12	1.383414
C11	H24	1.083607
C12	H27	1.082306
C13	H25	1.087977
C13	H26	1.092682
C14	C17	1.517528
C15	H30	1.090177
C15	H28	1.090071
C15	H29	1.089411
C16	H31	1.090141
C16	H33	1.090351
C16	H32	1.090512
C17	H34	1.086270
C17	H35	1.084783
C18	H37	1.094324
C18	H38	1.093007
C18	H36	1.088708

Solvation input


CPCM Dielectric	-0.02906172Eh
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	-1211.03132154	Eh
Nuclear Repulsion	1577.27051161	Eh
Electronic Energy	-2788.30183315	Eh
One Electron Energy	-4790.19368419	Eh
Two Electron Energy	2001.89185104	Eh
Potential Energy	-2417.96750352	Eh
Kinetic Energy	1206.93618198	Eh
Virial Ratio	2.00339300
Dispersion correction	-0.022457527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17334	-1.28179	-1.45513
y	-8.56269	7.72778	-0.83490
z	12.17512	-11.48218	0.69294
μ [Debye]			4.61365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03132154	Eh
Final Single Point Energy	-1211.05377907
CPCM Dielectric	-0.02906172	Eh
Nuclear Repulsion	1577.27051161	Eh
Dispersion correction	-0.022457527	Eh

Report data

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