alachlor_CONF3_octanol

Title:	alachlor_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369067
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_CONF3_octanol
Cl	-1.197861	2.694625	-1.267791
O	1.781123	0.353333	2.295179
O	1.879017	2.031322	-0.755602
N	0.935954	0.140890	0.063316
C	-0.105241	-0.837523	0.013048
C	0.107226	-1.992581	-0.753109
C	-1.289030	-0.646666	0.733832
C	1.355675	-2.217147	-1.566032
C	-1.550533	0.546445	1.613683
C	-0.898379	-2.951388	-0.799969
C	-2.275774	-1.627430	0.645432
C	-2.086515	-2.769376	-0.111206
C	2.026401	-0.095488	1.001347
C	0.987466	1.202542	-0.782250
C	1.157974	-1.888438	-3.043311
C	-1.552222	0.181959	3.095954
C	-0.133377	1.352755	-1.796217
C	1.915097	1.744257	2.496034
H	2.195002	-1.637258	-1.182644
H	1.645733	-3.266071	-1.473270
H	-2.523234	0.968272	1.350492
H	-0.824111	1.336145	1.433778
H	-0.747706	-3.848597	-1.389035
H	-3.206535	-1.488123	1.183010
H	2.941105	0.339369	0.589566
H	2.162792	-1.173645	1.079166
H	-2.865058	-3.519951	-0.164370
H	2.063653	-2.109639	-3.609501
H	0.925930	-0.833841	-3.195729
H	0.344633	-2.472493	-3.476238
H	-0.600999	-0.253577	3.399942
H	-2.337458	-0.537680	3.331843
H	-1.724952	1.068466	3.707948
H	-0.755396	0.475345	-1.936556
H	0.300773	1.640046	-2.751683
H	1.139512	2.326633	1.990772
H	2.893572	2.110291	2.167517
H	1.824683	1.923319	3.567017

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	1.792477
O2	C18	1.411723
O2	C13	1.391259
O3	C14	1.217559
N4	C14	1.358212
N4	C13	1.457687
N4	C5	1.429652
C5	C7	1.399040
C5	C6	1.402247
C6	C10	1.390233
C6	C8	1.506618
C7	C11	1.394050
C7	C9	1.505336
C8	H20	1.092236
C8	H19	1.089829
C8	C15	1.526266
C9	H22	1.087971
C9	C16	1.526427
C9	H21	1.092408
C10	C12	1.385348
C10	H23	1.083829
C11	C12	1.382881
C11	H24	1.083842
C12	H27	1.082737
C13	H26	1.089532
C13	H25	1.093320
C14	C17	1.518875
C15	H28	1.090759
C15	H29	1.090528
C15	H30	1.090903
C16	H32	1.090926
C16	H33	1.090994
C16	H31	1.089461
C17	H35	1.088089
C17	H34	1.084643
C18	H37	1.095134
C18	H38	1.089607
C18	H36	1.093610

Solvation input


CPCM Dielectric	-0.02404838Eh
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	-1211.04164016	Eh
Nuclear Repulsion	1575.93179086	Eh
Electronic Energy	-2786.97343102	Eh
One Electron Energy	-4787.38256219	Eh
Two Electron Energy	2000.40913117	Eh
Potential Energy	-2417.97389741	Eh
Kinetic Energy	1206.93225725	Eh
Virial Ratio	2.00340482
Dispersion correction	-0.022803778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.08676	-4.49246	-0.40569
y	-12.40380	10.62365	-1.78015
z	6.43597	-6.83143	-0.39546
μ [Debye]			4.74840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04164016	Eh
Final Single Point Energy	-1211.06444394
CPCM Dielectric	-0.02404838	Eh
Nuclear Repulsion	1575.93179086	Eh
Dispersion correction	-0.022803778	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License