alachlor_CONF10_octanol

Title:	alachlor_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369077
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_CONF10_octanol
Cl	-0.188060	1.626649	-2.630309
O	2.684284	-0.216683	1.151301
O	1.087240	2.758049	0.240550
N	0.502424	0.593815	0.575866
C	-0.408850	-0.482378	0.333201
C	-0.141330	-1.429703	-0.656208
C	-1.557975	-0.557706	1.142176
C	1.094351	-1.422859	-1.515515
C	-1.818403	0.498802	2.189343
C	-1.068735	-2.456657	-0.844675
C	-2.446670	-1.601181	0.924651
C	-2.206109	-2.542822	-0.067717
C	1.516724	0.391219	1.602685
C	0.351412	1.816888	0.003710
C	2.030120	-2.586149	-1.199672
C	-3.001468	0.239314	3.107160
C	-0.789531	1.993260	-0.983171
C	3.556639	0.611605	0.413817
H	0.789656	-1.489581	-2.562315
H	1.631311	-0.482511	-1.420019
H	-1.968308	1.463959	1.693110
H	-0.925644	0.630937	2.805677
H	-0.889240	-3.194442	-1.617962
H	-3.342780	-1.687788	1.524272
H	1.098271	-0.284058	2.348368
H	1.723126	1.351437	2.083614
H	-2.915352	-3.344113	-0.232507
H	2.343035	-2.577436	-0.156715
H	2.927925	-2.531535	-1.816517
H	1.556422	-3.548732	-1.396172
H	-3.073143	1.036718	3.847070
H	-2.896872	-0.700825	3.650324
H	-3.948706	0.213520	2.567565
H	-1.098210	3.035671	-0.972258
H	-1.654218	1.361975	-0.801476
H	3.148605	0.906979	-0.556525
H	4.466702	0.040665	0.234210
H	3.822775	1.517637	0.967309

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	1.791434
O2	C13	1.391578
O2	C18	1.411009
O3	C14	1.217916
N4	C13	1.457466
N4	C14	1.358703
N4	C5	1.430908
C5	C6	1.395680
C5	C7	1.407339
C6	C8	1.505112
C6	C10	1.396508
C7	C11	1.387781
C7	C9	1.510162
C8	H20	1.087060
C8	H19	1.092283
C8	C15	1.525996
C9	H21	1.095558
C9	H22	1.092861
C9	C16	1.519659
C10	H23	1.083752
C10	C12	1.380112
C11	H24	1.081693
C11	C12	1.389011
C12	H27	1.082704
C13	H26	1.093578
C13	H25	1.089562
C14	C17	1.518813
C15	H30	1.090673
C15	H28	1.088922
C15	H29	1.090658
C16	H33	1.090453
C16	H31	1.090164
C16	H32	1.090793
C17	H34	1.087209
C17	H35	1.085918
C18	H37	1.089241
C18	H36	1.093298
C18	H38	1.094566

Solvation input


CPCM Dielectric	-0.02346843Eh
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	-1211.04176770	Eh
Nuclear Repulsion	1573.13018526	Eh
Electronic Energy	-2784.17195296	Eh
One Electron Energy	-4781.86903410	Eh
Two Electron Energy	1997.69708114	Eh
Potential Energy	-2417.96763091	Eh
Kinetic Energy	1206.92586321	Eh
Virial Ratio	2.00341024
Dispersion correction	-0.022271029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87720	-2.14023	-1.26303
y	-10.42158	9.55676	-0.86482
z	13.06161	-12.35828	0.70333
μ [Debye]			4.28188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0417677	Eh
Final Single Point Energy	-1211.06403873
CPCM Dielectric	-0.02346843	Eh
Nuclear Repulsion	1573.13018526	Eh
Dispersion correction	-0.022271029	Eh

Report data

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