alachlor_CONF11_octanol

Title:	alachlor_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369076
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_CONF11_octanol
Cl	-1.154096	2.901179	-1.167926
O	2.026473	0.211645	2.196930
O	1.783471	2.075515	-0.742260
N	0.982537	0.108051	0.044096
C	-0.028049	-0.904716	0.047186
C	0.145388	-2.016743	-0.781056
C	-1.138000	-0.779459	0.897055
C	1.302686	-2.157781	-1.734760
C	-1.297683	0.420372	1.798783
C	-0.822343	-3.018510	-0.754901
C	-2.084285	-1.798477	0.881141
C	-1.928354	-2.909790	0.065864
C	2.166839	-0.141900	0.857801
C	0.914254	1.223739	-0.727157
C	0.922349	-1.783520	-3.164440
C	-2.663446	0.580343	2.446176
C	-0.306617	1.390029	-1.617301
C	2.107464	1.595006	2.468213
H	2.156657	-1.556306	-1.423211
H	1.641065	-3.196214	-1.719144
H	-1.077191	1.331009	1.238754
H	-0.537970	0.370973	2.582058
H	-0.701757	-3.888803	-1.389554
H	-2.958117	-1.734914	1.515399
H	3.020614	0.359521	0.394135
H	2.351844	-1.215379	0.848653
H	-2.675612	-3.693255	0.075692
H	0.620192	-0.738578	-3.242170
H	0.095875	-2.394370	-3.530255
H	1.767411	-1.931923	-3.838100
H	-3.461702	0.645292	1.705269
H	-2.684406	1.500526	3.030390
H	-2.901811	-0.236926	3.127933
H	-1.028552	0.581612	-1.573211
H	0.031395	1.502666	-2.646573
H	1.256716	2.156959	2.073058
H	3.029295	2.034239	2.072703
H	2.111480	1.710110	3.551800

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	1.789897
O2	C18	1.412035
O2	C13	1.392107
O3	C14	1.217082
N4	C14	1.358033
N4	C13	1.458480
N4	C5	1.430731
C5	C7	1.403552
C5	C6	1.397379
C6	C8	1.506248
C6	C10	1.393099
C7	C11	1.390721
C7	C9	1.509373
C8	H20	1.092285
C8	C15	1.526012
C8	H19	1.090001
C9	H22	1.092302
C9	H21	1.091563
C9	C16	1.519874
C10	H23	1.083852
C10	C12	1.381570
C11	H24	1.081622
C11	C12	1.387086
C12	H27	1.082732
C13	H26	1.089343
C13	H25	1.093316
C14	C17	1.520044
C15	H29	1.090879
C15	H28	1.090525
C15	H30	1.090858
C16	H32	1.090175
C16	H31	1.091043
C16	H33	1.090660
C17	H35	1.089192
C17	H34	1.084745
C18	H36	1.093486
C18	H38	1.089691
C18	H37	1.095046

Solvation input


CPCM Dielectric	-0.02447579Eh
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	-1211.04099515	Eh
Nuclear Repulsion	1565.62379747	Eh
Electronic Energy	-2776.66479263	Eh
One Electron Energy	-4766.61609743	Eh
Two Electron Energy	1989.95130480	Eh
Potential Energy	-2417.96835564	Eh
Kinetic Energy	1206.92736049	Eh
Virial Ratio	2.00340835
Dispersion correction	-0.021945305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57802	-2.03483	-0.45680
y	-12.30189	10.45995	-1.84194
z	4.68330	-5.00652	-0.32322
μ [Debye]			4.89314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04099515	Eh
Final Single Point Energy	-1211.06294046
CPCM Dielectric	-0.02447579	Eh
Nuclear Repulsion	1565.62379747	Eh
Dispersion correction	-0.021945305	Eh

Report data

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