alachlor_CONF75_water

Title:	alachlor_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369038
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_CONF75_water
Cl	2.186952	2.761226	2.111534
O	-0.092576	1.811616	-2.175585
O	0.683929	0.320037	1.792192
N	0.464250	0.249785	-0.449862
C	-0.394151	-0.890073	-0.355059
C	0.146205	-2.154677	-0.617490
C	-1.746661	-0.722373	-0.038729
C	1.613556	-2.377171	-0.871702
C	-2.365788	0.610397	0.295530
C	-0.703805	-3.255792	-0.590809
C	-2.561271	-1.852340	-0.022214
C	-2.050511	-3.108300	-0.301177
C	0.763186	0.781624	-1.768085
C	0.937218	0.793312	0.699461
C	2.367977	-2.722018	0.410419
C	-2.796189	0.709156	1.756869
C	1.819483	2.021692	0.540417
C	-1.207175	1.399014	-2.944976
H	1.723913	-3.199657	-1.581109
H	2.077724	-1.508667	-1.338907
H	-3.244409	0.751680	-0.338898
H	-1.689776	1.431236	0.059690
H	-0.300314	-4.238730	-0.803430
H	-3.614907	-1.739106	0.204653
H	0.739603	-0.051315	-2.475605
H	1.777140	1.180136	-1.774360
H	-2.702183	-3.972391	-0.294489
H	1.957075	-3.616838	0.879658
H	2.316642	-1.911622	1.137691
H	3.420559	-2.911901	0.197624
H	-3.535313	-0.051996	2.008713
H	-3.246550	1.682220	1.955280
H	-1.951265	0.589713	2.433883
H	1.342054	2.778347	-0.078984
H	2.764822	1.746380	0.072020
H	-1.746450	2.297004	-3.242582
H	-1.894682	0.755272	-2.391881
H	-0.893048	0.868619	-3.849237

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	1.774923
O2	C13	1.399739
O2	C18	1.415816
O3	C14	1.217459
N4	C13	1.452559
N4	C14	1.356489
N4	C5	1.430076
C5	C7	1.399097
C5	C6	1.400028
C6	C8	1.505738
C6	C10	1.391288
C7	C11	1.393086
C7	C9	1.507091
C8	H19	1.091751
C8	H20	1.089969
C8	C15	1.527058
C9	H21	1.092902
C9	H22	1.089215
C9	C16	1.526601
C10	C12	1.385373
C10	H23	1.083596
C11	H24	1.083716
C11	C12	1.384244
C12	H27	1.082301
C13	H26	1.089474
C13	H25	1.093128
C14	C17	1.520725
C15	H30	1.090535
C15	H29	1.090092
C15	H28	1.090747
C16	H33	1.089271
C16	H32	1.090434
C16	H31	1.090450
C17	H35	1.090348
C17	H34	1.088174
C18	H38	1.094387
C18	H36	1.088932
C18	H37	1.092238

Solvation input


CPCM Dielectric	-0.03799264Eh
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	-1211.03233562	Eh
Nuclear Repulsion	1549.80505713	Eh
Electronic Energy	-2760.83739274	Eh
One Electron Energy	-4735.74705823	Eh
Two Electron Energy	1974.90966549	Eh
Potential Energy	-2417.95727264	Eh
Kinetic Energy	1206.92493703	Eh
Virial Ratio	2.00340319
Dispersion correction	-0.021032067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02078	9.85016	-0.17062
y	-12.03506	11.44411	-0.59095
z	-11.97125	8.87092	-3.10034
μ [Debye]			8.03402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03233562	Eh
Final Single Point Energy	-1211.05336768
CPCM Dielectric	-0.03799264	Eh
Nuclear Repulsion	1549.80505713	Eh
Dispersion correction	-0.021032067	Eh

Report data

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