acetochlor_CONF212_octanol

Title:	acetochlor_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369146
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
acetochlor_CONF212_octanol
Cl	1.415039	-3.377466	-1.693622
O	-2.290737	-0.021273	1.240475
O	-1.145029	-2.240754	-1.011974
N	-0.498499	-0.221810	-0.216613
C	0.554726	0.640448	0.217021
C	1.016038	1.635056	-0.655022
C	1.089636	0.487472	1.502960
C	0.466108	1.822090	-2.044724
C	-1.849436	0.243439	-0.062388
C	2.023313	2.486905	-0.212024
C	2.099795	1.358284	1.902275
C	2.561183	2.352607	1.056507
C	0.621522	-0.562025	2.468903
C	-0.260738	-1.463867	-0.722009
C	-0.363213	3.095952	-2.187855
C	1.211913	-1.793652	-0.917253
C	-3.571057	0.519413	1.501311
C	-3.909924	0.298572	2.956140
H	1.303411	1.867869	-2.745670
H	-0.134383	0.963256	-2.345148
H	-2.488396	-0.238661	-0.809098
H	-1.865384	1.321920	-0.258325
H	2.397364	3.257758	-0.875777
H	2.530534	1.248679	2.890460
H	3.349223	3.018602	1.384490
H	1.455355	-0.913275	3.076269
H	-0.124714	-0.156238	3.154106
H	0.174979	-1.430931	1.990723
H	0.228491	3.986666	-1.972220
H	-1.220751	3.098166	-1.513687
H	-0.742871	3.192399	-3.205903
H	1.736947	-1.820180	0.037296
H	1.698001	-1.045447	-1.543158
H	-3.586433	1.593724	1.270932
H	-4.326113	0.047341	0.858440
H	-3.918127	-0.762526	3.209662
H	-3.199253	0.804091	3.611944
H	-4.901814	0.698526	3.168001

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	C16	1.775521
O2	C9	1.400811
O2	C17	1.414071
O3	C14	1.212272
N4	C9	1.437106
N4	C14	1.361859
N4	C5	1.428569
C5	C7	1.401131
C5	C6	1.400897
C6	C10	1.391581
C6	C8	1.506213
C7	C11	1.392188
C7	C13	1.501206
C8	H19	1.092931
C8	C15	1.526756
C8	H20	1.090156
C9	H21	1.094653
C9	H22	1.096251
C10	C12	1.384381
C10	H23	1.083834
C11	C12	1.384515
C11	H24	1.083540
C12	H25	1.082649
C13	H28	1.087683
C13	H26	1.089747
C13	H27	1.091345
C14	C16	1.521703
C15	H31	1.090809
C15	H30	1.090816
C15	H29	1.090864
C16	H33	1.089885
C16	H32	1.089738
C17	C18	1.510010
C17	H34	1.098843
C17	H35	1.098292
C18	H38	1.090272
C18	H37	1.091184
C18	H36	1.090995

Solvation input


CPCM Dielectric	-0.02864722Eh
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	-1211.04983602	Eh
Nuclear Repulsion	1522.73456976	Eh
Electronic Energy	-2733.78440577	Eh
One Electron Energy	-4681.10514356	Eh
Two Electron Energy	1947.32073779	Eh
Potential Energy	-2417.98309783	Eh
Kinetic Energy	1206.93326181	Eh
Virial Ratio	2.00341077
Dispersion correction	-0.019540593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65955	13.09394	0.43439
y	22.49843	-19.73049	2.76794
z	10.57808	-9.96501	0.61307
μ [Debye]			7.29016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04983602	Eh
Final Single Point Energy	-1211.06937661
CPCM Dielectric	-0.02864722	Eh
Nuclear Repulsion	1522.73456976	Eh
Dispersion correction	-0.019540593	Eh

Report data

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