alachlor_CONF28_octanol

Title:	alachlor_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369068
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_CONF28_octanol
Cl	-1.814612	2.276661	-1.310363
O	2.727977	0.052863	0.959607
O	1.575382	2.523651	-0.572173
N	0.620427	0.623065	0.189999
C	-0.279734	-0.471465	0.005786
C	0.039773	-1.498214	-0.892757
C	-1.463458	-0.498347	0.755890
C	1.316739	-1.545641	-1.692921
C	-1.825744	0.561352	1.763771
C	-0.870494	-2.540531	-1.050851
C	-2.336919	-1.565816	0.573569
C	-2.049862	-2.576656	-0.327900
C	1.495812	0.605130	1.332365
C	0.745888	1.642387	-0.700740
C	2.251887	-2.658871	-1.227085
C	-1.770615	0.045435	3.200035
C	-0.220628	1.679460	-1.869451
C	3.659290	0.063379	2.015121
H	1.064306	-1.712276	-2.743147
H	1.850368	-0.597153	-1.657572
H	-2.839514	0.910005	1.553296
H	-1.181990	1.434526	1.663931
H	-0.648155	-3.332931	-1.756091
H	-3.262295	-1.595231	1.137126
H	1.023232	0.004937	2.116781
H	1.619139	1.622854	1.719790
H	-2.747717	-3.392183	-0.469487
H	2.527413	-2.537662	-0.179421
H	3.170338	-2.656078	-1.815860
H	1.792972	-3.642141	-1.339285
H	-2.470653	-0.775773	3.359230
H	-2.031398	0.839299	3.901445
H	-0.775185	-0.315171	3.463222
H	-0.375527	0.715406	-2.346534
H	0.154223	2.384267	-2.607192
H	3.896294	1.082995	2.344049
H	4.574940	-0.403105	1.652418
H	3.306164	-0.502339	2.886575

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	1.791651
O2	C13	1.400778
O2	C18	1.407680
O3	C14	1.217052
N4	C13	1.439313
N4	C14	1.359476
N4	C5	1.429063
C5	C7	1.401635
C5	C6	1.401313
C6	C10	1.392840
C6	C8	1.507698
C7	C11	1.391282
C7	C9	1.506664
C8	H20	1.088870
C8	H19	1.092916
C8	C15	1.526691
C9	H22	1.089413
C9	C16	1.527110
C9	H21	1.092515
C10	C12	1.383789
C10	H23	1.083834
C11	C12	1.384502
C11	H24	1.083874
C12	H27	1.082651
C13	H25	1.094930
C13	H26	1.095933
C14	C17	1.517041
C15	H30	1.090877
C15	H28	1.090049
C15	H29	1.090970
C16	H33	1.090956
C16	H32	1.090965
C16	H31	1.090770
C17	H35	1.086981
C17	H34	1.086739
C18	H36	1.097261
C18	H38	1.097345
C18	H37	1.089759

Solvation input


CPCM Dielectric	-0.02549789Eh
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	-1211.04103881	Eh
Nuclear Repulsion	1568.65993049	Eh
Electronic Energy	-2779.70096929	Eh
One Electron Energy	-4773.31135870	Eh
Two Electron Energy	1993.61038941	Eh
Potential Energy	-2417.96336916	Eh
Kinetic Energy	1206.92233036	Eh
Virial Ratio	2.00341257
Dispersion correction	-0.021314266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21309	-10.61324	-0.40015
y	-15.54582	13.88059	-1.66523
z	12.23400	-11.59943	0.63457
μ [Debye]			4.64238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04103881	Eh
Final Single Point Energy	-1211.06235307
CPCM Dielectric	-0.02549789	Eh
Nuclear Repulsion	1568.65993049	Eh
Dispersion correction	-0.021314266	Eh

Report data

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