alachlor_CONF15_octanol

Title:	alachlor_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369074
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_CONF15_octanol
Cl	-1.316088	2.711555	-0.945917
O	2.026841	0.187990	2.194243
O	1.783251	2.096361	-0.729741
N	1.005717	0.109683	0.031411
C	-0.006507	-0.899173	0.044430
C	0.148840	-2.000655	-0.805844
C	-1.092587	-0.792236	0.923629
C	1.290492	-2.126647	-1.780219
C	-1.249297	0.369153	1.874189
C	-0.816540	-3.001673	-0.775619
C	-2.036750	-1.816466	0.915209
C	-1.902874	-2.910005	0.076305
C	2.185280	-0.139677	0.850681
C	0.925425	1.232429	-0.727283
C	0.891150	-1.731246	-3.199330
C	-2.685305	0.831151	2.085557
C	-0.298999	1.394811	-1.612003
C	2.160740	1.559919	2.501883
H	2.148680	-1.529794	-1.470756
H	1.629138	-3.165217	-1.785343
H	-0.664176	1.218522	1.527573
H	-0.816736	0.091646	2.839996
H	-0.711119	-3.860005	-1.428988
H	-2.889867	-1.765610	1.579162
H	3.037437	0.378963	0.403383
H	2.381676	-1.211120	0.821846
H	-2.648526	-3.694924	0.090743
H	0.052776	-2.329836	-3.558715
H	1.724018	-1.880382	-3.887828
H	0.598885	-0.682412	-3.261185
H	-2.697122	1.730336	2.702604
H	-3.296888	0.087354	2.596332
H	-3.171383	1.074014	1.139914
H	-0.924068	0.513232	-1.705430
H	0.028321	1.706457	-2.602235
H	1.343671	2.169306	2.106057
H	3.107770	1.968345	2.133719
H	2.149830	1.648687	3.587946

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	1.792193
O2	C18	1.412360
O2	C13	1.391987
O3	C14	1.217477
N4	C14	1.357432
N4	C13	1.457653
N4	C5	1.429181
C5	C7	1.401426
C5	C6	1.400129
C6	C8	1.506204
C6	C10	1.391010
C7	C11	1.393040
C7	C9	1.508956
C8	H19	1.090178
C8	H20	1.092399
C8	C15	1.526333
C9	H22	1.094030
C9	H21	1.088089
C9	C16	1.523233
C10	H23	1.083854
C10	C12	1.383582
C11	H24	1.082233
C11	C12	1.384742
C12	H27	1.082730
C13	H26	1.089676
C13	H25	1.093268
C14	C17	1.519313
C15	H28	1.091026
C15	H30	1.090549
C15	H29	1.090844
C16	H33	1.090640
C16	H31	1.090605
C16	H32	1.090027
C17	H35	1.088495
C17	H34	1.084722
C18	H37	1.095090
C18	H38	1.089739
C18	H36	1.093450

Solvation input


CPCM Dielectric	-0.02453473Eh
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	-1211.04049976	Eh
Nuclear Repulsion	1574.17715957	Eh
Electronic Energy	-2785.21765933	Eh
One Electron Energy	-4783.85249847	Eh
Two Electron Energy	1998.63483915	Eh
Potential Energy	-2417.96946808	Eh
Kinetic Energy	1206.92896832	Eh
Virial Ratio	2.00340661
Dispersion correction	-0.022513507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25819	-2.60660	-0.34841
y	-11.06976	9.29212	-1.77764
z	3.22450	-3.62664	-0.40213
μ [Debye]			4.71647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04049976	Eh
Final Single Point Energy	-1211.06301327
CPCM Dielectric	-0.02453473	Eh
Nuclear Repulsion	1574.17715957	Eh
Dispersion correction	-0.022513507	Eh

Report data

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