alachlor_CONF8_octanol

Title:	alachlor_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369061
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_CONF8_octanol
Cl	-1.662429	2.298593	-1.418438
O	2.548142	-0.164132	1.668297
O	1.471311	2.581787	-0.237846
N	0.656713	0.564195	0.399486
C	-0.232248	-0.530987	0.159464
C	0.195807	-1.613333	-0.628377
C	-1.502878	-0.501351	0.741634
C	1.585611	-1.644346	-1.217798
C	-1.980132	0.613330	1.636182
C	-0.699189	-2.654048	-0.845725
C	-2.364430	-1.570514	0.499397
C	-1.970737	-2.632673	-0.290113
C	1.371596	0.582112	1.667545
C	0.764600	1.614488	-0.456553
C	1.837973	-2.725664	-2.256155
C	-2.150013	0.166862	3.086579
C	-0.057737	1.567175	-1.733005
C	3.640683	0.438474	1.008243
H	1.817414	-0.675166	-1.666929
H	2.304328	-1.761976	-0.403349
H	-2.942028	0.972750	1.263433
H	-1.307227	1.469098	1.597787
H	-0.410364	-3.499126	-1.455817
H	-3.358372	-1.558540	0.931303
H	0.728783	0.127371	2.419378
H	1.552085	1.622008	1.952889
H	-2.653178	-3.452184	-0.476966
H	1.153689	-2.649125	-3.102569
H	1.750141	-3.730415	-1.841283
H	2.851705	-2.628427	-2.645547
H	-1.212093	-0.189837	3.514336
H	-2.879952	-0.638685	3.176618
H	-2.499238	0.996522	3.702741
H	-0.223732	0.570345	-2.130666
H	0.437542	2.173646	-2.487095
H	3.853590	1.437798	1.402560
H	3.496108	0.515595	-0.073220
H	4.511600	-0.192216	1.185287

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	1.791357
O2	C18	1.411542
O2	C13	1.393248
O3	C14	1.217760
N4	C14	1.359249
N4	C13	1.455800
N4	C5	1.430834
C5	C7	1.397963
C5	C6	1.405488
C6	C10	1.389729
C6	C8	1.509945
C7	C9	1.506818
C7	C11	1.394296
C8	H19	1.093051
C8	H20	1.092574
C8	C15	1.520237
C9	H22	1.089318
C9	C16	1.527038
C9	H21	1.092414
C10	C12	1.387803
C10	H23	1.081568
C11	C12	1.380761
C11	H24	1.083793
C12	H27	1.082699
C13	H25	1.088692
C13	H26	1.093335
C14	C17	1.519147
C15	H30	1.090291
C15	H28	1.091109
C15	H29	1.090577
C16	H33	1.090848
C16	H31	1.090827
C16	H32	1.090791
C17	H35	1.087088
C17	H34	1.085983
C18	H36	1.095200
C18	H37	1.093806
C18	H38	1.089776

Solvation input


CPCM Dielectric	-0.02358780Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04118572	Eh
Nuclear Repulsion	1570.55236228	Eh
Electronic Energy	-2781.59354800	Eh
One Electron Energy	-4776.61215649	Eh
Two Electron Energy	1995.01860849	Eh
Potential Energy	-2417.96054302	Eh
Kinetic Energy	1206.91935729	Eh
Virial Ratio	2.00341516
Dispersion correction	-0.021944837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65020	-8.81085	-0.16065
y	-14.10556	12.68206	-1.42349
z	6.51751	-6.78188	-0.26437
μ [Debye]			3.70269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04118572	Eh
Final Single Point Energy	-1211.06313056
CPCM Dielectric	-0.0235878	Eh
Nuclear Repulsion	1570.55236228	Eh
Dispersion correction	-0.021944837	Eh

Report data

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