alachlor_CONF46_water

Title:	alachlor_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369042
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_CONF46_water
Cl	-0.863558	1.682239	-2.492188
O	2.123309	0.391615	2.048018
O	1.257404	2.728262	-0.031812
N	0.752064	0.533829	0.181354
C	-0.209650	-0.523818	0.150986
C	-0.169290	-1.430292	-0.916274
C	-1.132427	-0.660260	1.197858
C	0.833175	-1.341302	-2.036987
C	-1.214877	0.290461	2.367250
C	-1.085226	-2.477557	-0.927318
C	-2.024843	-1.728106	1.146356
C	-2.005573	-2.628765	0.095401
C	2.074633	0.220936	0.654357
C	0.457591	1.814855	-0.153654
C	1.838044	-2.490124	-2.013318
C	-2.592621	0.925688	2.531383
C	-0.911318	2.083388	-0.746580
C	3.407496	0.110919	2.562659
H	0.294619	-1.361605	-2.987014
H	1.365245	-0.391293	-2.014190
H	-0.471105	1.080396	2.286277
H	-0.965917	-0.259652	3.278527
H	-1.074201	-3.181388	-1.751176
H	-2.743337	-1.858242	1.946354
H	2.807338	0.858833	0.149942
H	2.300403	-0.817046	0.389754
H	-2.709730	-3.450432	0.074637
H	1.343837	-3.457117	-2.112261
H	2.411767	-2.505071	-1.085909
H	2.544816	-2.396430	-2.838468
H	-2.877436	1.496305	1.646480
H	-2.593640	1.610174	3.380026
H	-3.369238	0.182344	2.711338
H	-1.135441	3.142475	-0.654961
H	-1.715157	1.507576	-0.299243
H	3.357750	0.195557	3.646802
H	4.159308	0.816443	2.192598
H	3.738745	-0.902418	2.309894

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	1.791745
O2	C18	1.411659
O2	C13	1.404917
O3	C14	1.220188
N4	C13	1.439035
N4	C14	1.356456
N4	C5	1.429837
C5	C6	1.400845
C5	C7	1.402168
C6	C8	1.506271
C6	C10	1.391339
C7	C11	1.392607
C7	C9	1.509353
C8	H20	1.089098
C8	H19	1.092248
C8	C15	1.526471
C9	H21	1.088003
C9	C16	1.525985
C9	H22	1.093175
C10	H23	1.083624
C10	C12	1.384145
C11	H24	1.083128
C11	C12	1.384220
C12	H27	1.082315
C13	H25	1.094625
C13	H26	1.094712
C14	C17	1.515778
C15	H29	1.090628
C15	H28	1.090461
C15	H30	1.090494
C16	H33	1.089990
C16	H31	1.090769
C16	H32	1.090283
C17	H34	1.086412
C17	H35	1.085277
C18	H36	1.088579
C18	H37	1.095413
C18	H38	1.095659

Solvation input


CPCM Dielectric	-0.03196521Eh
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	-1211.03137624	Eh
Nuclear Repulsion	1565.68055248	Eh
Electronic Energy	-2776.71192872	Eh
One Electron Energy	-4767.29789132	Eh
Two Electron Energy	1990.58596259	Eh
Potential Energy	-2417.96647995	Eh
Kinetic Energy	1206.93510370	Eh
Virial Ratio	2.00339395
Dispersion correction	-0.021095274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21378	-5.57134	-0.35757
y	-12.15256	10.23798	-1.91459
z	12.76564	-12.24469	0.52094
μ [Debye]			5.12466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03137624	Eh
Final Single Point Energy	-1211.05247152
CPCM Dielectric	-0.03196521	Eh
Nuclear Repulsion	1565.68055248	Eh
Dispersion correction	-0.021095274	Eh

Report data

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