alachlor_CONF84_water

Title:	alachlor_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369036
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_CONF84_water
Cl	-0.436321	2.866795	-2.533806
O	2.632935	0.058189	1.213184
O	1.246667	2.445938	-0.224405
N	0.462044	0.454866	0.495179
C	-0.387538	-0.679988	0.310798
C	0.030996	-1.744057	-0.499211
C	-1.608427	-0.714800	0.996884
C	1.316222	-1.726606	-1.288190
C	-2.080580	0.408016	1.880946
C	-0.792961	-2.864397	-0.581984
C	-2.405050	-1.848329	0.873490
C	-1.997495	-2.920607	0.097989
C	1.352436	0.460678	1.625742
C	0.480645	1.510918	-0.357669
C	1.109280	-2.009005	-2.772953
C	-1.928830	0.082399	3.364997
C	-0.538382	1.441215	-1.480716
C	3.554176	0.056846	2.280948
H	1.823057	-0.770107	-1.181973
H	1.996259	-2.474358	-0.871950
H	-3.135030	0.596036	1.667760
H	-1.552142	1.334398	1.655415
H	-0.484850	-3.707295	-1.188182
H	-3.353853	-1.887244	1.395298
H	0.952729	-0.229951	2.374447
H	1.381247	1.460178	2.073893
H	-2.621889	-3.801076	0.018675
H	0.413449	-1.297136	-3.219081
H	0.722233	-3.011264	-2.953830
H	2.055772	-1.925002	-3.307494
H	-2.500857	-0.805859	3.635543
H	-2.289412	0.908568	3.978400
H	-0.887817	-0.099726	3.632969
H	-1.548972	1.387612	-1.075697
H	-0.379943	0.559073	-2.099141
H	4.524537	-0.231190	1.880563
H	3.274417	-0.657731	3.062339
H	3.649076	1.046191	2.741151

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	1.775301
O2	C13	1.404236
O2	C18	1.410251
O3	C14	1.216064
N4	C13	1.439098
N4	C14	1.357550
N4	C5	1.429573
C5	C6	1.401259
C5	C7	1.400891
C6	C8	1.508177
C6	C10	1.393168
C7	C11	1.390943
C7	C9	1.505061
C8	H19	1.087683
C8	H20	1.093087
C8	C15	1.525482
C9	H22	1.090089
C9	C16	1.526913
C9	H21	1.092092
C10	H23	1.082998
C10	C12	1.384350
C11	H24	1.083524
C11	C12	1.384660
C12	H27	1.082305
C13	H25	1.094209
C13	H26	1.095751
C14	C17	1.518061
C15	H30	1.090247
C15	H28	1.090857
C15	H29	1.089516
C16	H33	1.090269
C16	H32	1.090338
C16	H31	1.090602
C17	H34	1.090049
C17	H35	1.088911
C18	H38	1.095261
C18	H37	1.095197
C18	H36	1.088519

Solvation input


CPCM Dielectric	-0.03725205Eh
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	-1211.03345205	Eh
Nuclear Repulsion	1538.73427548	Eh
Electronic Energy	-2749.76772753	Eh
One Electron Energy	-4713.08300356	Eh
Two Electron Energy	1963.31527604	Eh
Potential Energy	-2417.97457012	Eh
Kinetic Energy	1206.94111808	Eh
Virial Ratio	2.00339067
Dispersion correction	-0.020213209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.01803	-3.23307	-1.21505
y	-17.06919	14.70579	-2.36340
z	14.96584	-13.44895	1.51689
μ [Debye]			7.77762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03345205	Eh
Final Single Point Energy	-1211.05366526
CPCM Dielectric	-0.03725205	Eh
Nuclear Repulsion	1538.73427548	Eh
Dispersion correction	-0.020213209	Eh

Report data

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