alachlor_CONF4_octanol

Title:	alachlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369064
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_CONF4_octanol
Cl	-0.407907	1.277763	-2.776902
O	1.952858	0.215516	2.322126
O	1.597498	2.524295	-0.293264
N	0.813518	0.465601	0.238564
C	-0.225417	-0.513483	0.169827
C	-0.087614	-1.568882	-0.747526
C	-1.328362	-0.425060	1.025941
C	1.123753	-1.689739	-1.639343
C	-1.505589	0.666563	2.048796
C	-1.091408	-2.529704	-0.795373
C	-2.315806	-1.403640	0.931607
C	-2.200047	-2.446422	0.032320
C	2.032312	0.087994	0.937902
C	0.717335	1.684819	-0.353753
C	0.857345	-2.296133	-3.010089
C	-1.345650	0.158355	3.479613
C	-0.547409	1.986924	-1.137834
C	2.062442	1.532375	2.817644
H	1.583370	-0.711034	-1.776438
H	1.876233	-2.297842	-1.125684
H	-2.505113	1.093883	1.933546
H	-0.808551	1.486608	1.881201
H	-1.016016	-3.354534	-1.491822
H	-3.185879	-1.340528	1.574669
H	2.865555	0.661733	0.523621
H	2.216122	-0.968327	0.745667
H	-2.975959	-3.199040	-0.027766
H	0.566795	-3.345539	-2.956372
H	1.761639	-2.247416	-3.617736
H	0.072091	-1.757135	-3.541272
H	-2.098948	-0.591681	3.725294
H	-1.454646	0.978451	4.190789
H	-0.365700	-0.291835	3.636034
H	-0.633766	3.064001	-1.253918
H	-1.458855	1.603794	-0.687510
H	2.963905	2.032396	2.447717
H	2.130337	1.463483	3.903013
H	1.197247	2.155085	2.573269

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	1.791344
O2	C18	1.411263
O2	C13	1.392354
O3	C14	1.217812
N4	C14	1.358890
N4	C13	1.455032
N4	C5	1.429236
C5	C6	1.405131
C5	C7	1.399013
C6	C8	1.509090
C6	C10	1.390349
C7	C11	1.393400
C7	C9	1.506414
C8	H19	1.089911
C8	H20	1.095382
C8	C15	1.522377
C9	H22	1.089231
C9	H21	1.093130
C9	C16	1.526792
C10	H23	1.082160
C10	C12	1.386035
C11	H24	1.083761
C11	C12	1.381851
C12	H27	1.082628
C13	H26	1.089291
C13	H25	1.093206
C14	C17	1.518429
C15	H29	1.090576
C15	H30	1.090549
C15	H28	1.090210
C16	H33	1.089697
C16	H32	1.090967
C16	H31	1.091041
C17	H34	1.086751
C17	H35	1.086423
C18	H36	1.095218
C18	H37	1.089670
C18	H38	1.093640

Solvation input


CPCM Dielectric	-0.02314632Eh
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	-1211.04116563	Eh
Nuclear Repulsion	1579.99465020	Eh
Electronic Energy	-2791.03581583	Eh
One Electron Energy	-4795.63318493	Eh
Two Electron Energy	2004.59736910	Eh
Potential Energy	-2417.97021458	Eh
Kinetic Energy	1206.92904895	Eh
Virial Ratio	2.00340709
Dispersion correction	-0.022571270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75994	-1.73176	-0.97182
y	-7.46922	6.73634	-0.73289
z	14.19267	-13.56061	0.63207
μ [Debye]			3.48612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04116563	Eh
Final Single Point Energy	-1211.0637369
CPCM Dielectric	-0.02314632	Eh
Nuclear Repulsion	1579.9946502	Eh
Dispersion correction	-0.022571270	Eh

Report data

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