alachlor_CONF33_octanol

Title:	alachlor_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369066
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_CONF33_octanol
Cl	0.173529	1.605725	-2.697810
O	2.635436	-0.174096	1.417147
O	1.097506	2.727227	0.188232
N	0.496291	0.595344	0.668304
C	-0.371997	-0.521938	0.457771
C	0.000189	-1.551383	-0.410566
C	-1.569560	-0.559332	1.192405
C	1.283392	-1.522048	-1.202099
C	-1.943447	0.596225	2.089081
C	-0.859769	-2.645008	-0.523479
C	-2.394892	-1.665588	1.043608
C	-2.038653	-2.703266	0.194353
C	1.453915	0.477232	1.761368
C	0.389561	1.759025	-0.022597
C	1.156294	-2.048219	-2.626069
C	-3.223524	0.423002	2.888397
C	-0.653950	1.826053	-1.123508
C	3.561704	0.602936	0.688497
H	1.670494	-0.506494	-1.243531
H	2.039974	-2.106690	-0.671630
H	-2.035024	1.503097	1.482653
H	-1.123610	0.799785	2.783052
H	-0.602140	-3.464862	-1.181340
H	-3.326430	-1.728662	1.589641
H	0.990850	-0.129882	2.538656
H	1.644775	1.473398	2.169738
H	-2.690335	-3.561590	0.091813
H	0.363950	-1.537013	-3.173001
H	0.953363	-3.118468	-2.663264
H	2.089314	-1.883115	-3.166146
H	-4.099162	0.315733	2.247582
H	-3.385956	1.300897	3.513879
H	-3.181506	-0.443915	3.548749
H	-1.096752	2.818415	-1.123077
H	-1.441386	1.083159	-1.059678
H	3.214742	0.850683	-0.318638
H	4.472146	0.011935	0.592525
H	3.809212	1.534620	1.208231

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	1.792120
O2	C18	1.411624
O2	C13	1.392375
O3	C14	1.217805
N4	C14	1.357530
N4	C13	1.458007
N4	C5	1.430583
C5	C7	1.405433
C5	C6	1.397243
C6	C10	1.395813
C6	C8	1.507977
C7	C11	1.388206
C7	C9	1.509679
C8	H19	1.087619
C8	H20	1.093444
C8	C15	1.523385
C9	C16	1.519049
C9	H22	1.093236
C9	H21	1.094787
C10	C12	1.381465
C10	H23	1.082273
C11	C12	1.387413
C11	H24	1.081616
C12	H27	1.082554
C13	H26	1.093408
C13	H25	1.089584
C14	C17	1.518359
C15	H30	1.090628
C15	H28	1.090080
C15	H29	1.089953
C16	H33	1.090585
C16	H32	1.090097
C16	H31	1.090363
C17	H34	1.086672
C17	H35	1.084445
C18	H37	1.089678
C18	H38	1.095180
C18	H36	1.093655

Solvation input


CPCM Dielectric	-0.02418592Eh
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	-1211.04100239	Eh
Nuclear Repulsion	1567.92354101	Eh
Electronic Energy	-2778.96454340	Eh
One Electron Energy	-4771.39673339	Eh
Two Electron Energy	1992.43218999	Eh
Potential Energy	-2417.96844166	Eh
Kinetic Energy	1206.92743927	Eh
Virial Ratio	2.00340829
Dispersion correction	-0.021954190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35088	1.04844	-1.30244
y	-9.05289	8.10202	-0.95087
z	10.40022	-9.68170	0.71852
μ [Debye]			4.48740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04100239	Eh
Final Single Point Energy	-1211.06295658
CPCM Dielectric	-0.02418592	Eh
Nuclear Repulsion	1567.92354101	Eh
Dispersion correction	-0.021954190	Eh

Report data

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