alachlor_CONF16_water

Title:	alachlor_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369054
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_CONF16_water
Cl	-0.668513	3.032267	-2.306270
O	2.511119	-0.323870	1.435355
O	1.073386	2.535890	-0.069100
N	0.450747	0.425738	0.478809
C	-0.417972	-0.685349	0.240854
C	-0.047869	-1.684076	-0.667822
C	-1.633560	-0.745286	0.938272
C	1.237485	-1.662907	-1.452050
C	-2.069057	0.309500	1.921916
C	-0.920675	-2.751711	-0.864526
C	-2.474141	-1.829856	0.710412
C	-2.122909	-2.827692	-0.183597
C	1.314540	0.366789	1.645798
C	0.381074	1.556471	-0.271492
C	2.216545	-2.744148	-1.003483
C	-2.047005	-0.191206	3.363950
C	-0.649921	1.512611	-1.388358
C	3.482445	0.383818	0.690400
H	1.000043	-1.818564	-2.507187
H	1.716914	-0.687031	-1.393088
H	-3.086249	0.619110	1.670967
H	-1.451780	1.204115	1.840477
H	-0.652997	-3.526701	-1.572959
H	-3.422066	-1.882712	1.232688
H	0.786233	-0.179793	2.425083
H	1.496738	1.383856	2.001939
H	-2.793102	-3.659445	-0.357911
H	3.134809	-2.696365	-1.589463
H	1.794140	-3.741358	-1.133049
H	2.483845	-2.630971	0.046272
H	-2.716319	-1.041028	3.500576
H	-2.367384	0.595693	4.047214
H	-1.047167	-0.505411	3.664702
H	-1.649326	1.351405	-0.984876
H	-0.436342	0.703766	-2.085809
H	3.703116	1.358032	1.138184
H	3.187849	0.539903	-0.351031
H	4.393365	-0.212852	0.696021

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	1.775461
O2	C18	1.413950
O2	C13	1.397533
O3	C14	1.216355
N4	C14	1.358809
N4	C13	1.453092
N4	C5	1.430318
C5	C6	1.400044
C5	C7	1.402725
C6	C8	1.505854
C6	C10	1.392956
C7	C11	1.390967
C7	C9	1.506581
C8	H20	1.088881
C8	H19	1.092667
C8	C15	1.526058
C9	H21	1.092480
C9	C16	1.526648
C9	H22	1.089954
C10	H23	1.083577
C10	C12	1.383764
C11	H24	1.083572
C11	C12	1.385024
C12	H27	1.082293
C13	H25	1.088644
C13	H26	1.092913
C14	C17	1.520613
C15	H29	1.090707
C15	H30	1.089148
C15	H28	1.090351
C16	H33	1.090345
C16	H32	1.090276
C16	H31	1.090342
C17	H35	1.089167
C17	H34	1.089769
C18	H36	1.094668
C18	H37	1.093493
C18	H38	1.088955

Solvation input


CPCM Dielectric	-0.03220677Eh
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	-1211.03488596	Eh
Nuclear Repulsion	1551.99977564	Eh
Electronic Energy	-2763.03466160	Eh
One Electron Energy	-4739.24652074	Eh
Two Electron Energy	1976.21185914	Eh
Potential Energy	-2417.96456390	Eh
Kinetic Energy	1206.92967794	Eh
Virial Ratio	2.00340136
Dispersion correction	-0.021697580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83896	-5.86935	-1.03038
y	-18.06586	16.12137	-1.94450
z	12.68196	-12.33421	0.34775
μ [Debye]			5.66296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03488596	Eh
Final Single Point Energy	-1211.05658354
CPCM Dielectric	-0.03220677	Eh
Nuclear Repulsion	1551.99977564	Eh
Dispersion correction	-0.021697580	Eh

Report data

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