acetochlor_CONF6_octanol

Title:	acetochlor_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369136
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_CONF6_octanol
Cl	0.655439	-1.674257	-2.535280
O	-2.300409	0.825833	0.916412
O	-1.394367	-2.447711	-0.043160
N	-0.357803	-0.533425	0.589572
C	0.804070	0.299872	0.569756
C	0.951008	1.300249	-0.393416
C	1.769814	0.094477	1.568734
C	-0.068629	1.594893	-1.460619
C	-1.449326	-0.129200	1.466318
C	2.103708	2.087183	-0.347780
C	2.894393	0.907585	1.584522
C	3.063494	1.898805	0.627601
C	1.612471	-0.996264	2.586140
C	-0.413418	-1.725476	-0.058397
C	-0.747152	2.946516	-1.252879
C	0.824008	-2.164818	-0.821054
C	-3.243677	0.369372	-0.042771
C	-4.365607	-0.457865	0.552679
H	0.432297	1.594862	-2.431286
H	-0.820244	0.810520	-1.512106
H	-1.008510	0.339964	2.345612
H	-1.978143	-1.026275	1.793058
H	2.243859	2.859337	-1.095228
H	3.649002	0.756927	2.346842
H	3.950147	2.519773	0.643429
H	2.488079	-1.048261	3.230237
H	0.746104	-0.837202	3.230436
H	1.488292	-1.977521	2.124596
H	-1.505773	3.114825	-2.018542
H	-0.032144	3.767959	-1.313014
H	-1.234716	3.003423	-0.280515
H	0.876442	-3.250753	-0.794430
H	1.758077	-1.753340	-0.450140
H	-3.654745	1.275832	-0.490279
H	-2.753684	-0.183007	-0.851106
H	-4.022401	-1.417264	0.940658
H	-4.871228	0.078526	1.356429
H	-5.103844	-0.670212	-0.221837

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	1.790988
O2	C17	1.420614
O2	C9	1.392418
O3	C14	1.218243
N4	C9	1.457225
N4	C14	1.357918
N4	C5	1.429939
C5	C6	1.396440
C5	C7	1.404566
C6	C10	1.396447
C6	C8	1.505124
C7	C13	1.499863
C7	C11	1.387830
C8	C15	1.526576
C8	H20	1.087574
C8	H19	1.092301
C9	H22	1.091398
C9	H21	1.089767
C10	C12	1.381319
C10	H23	1.083763
C11	C12	1.388096
C11	H24	1.083173
C12	H25	1.082592
C13	H26	1.088234
C13	H27	1.091334
C13	H28	1.091471
C14	C16	1.518516
C15	H30	1.090698
C15	H29	1.090905
C15	H31	1.089242
C16	H32	1.087526
C16	H33	1.085991
C17	H34	1.091288
C17	C18	1.515786
C17	H35	1.094816
C18	H37	1.090588
C18	H36	1.090305
C18	H38	1.090853

Solvation input


CPCM Dielectric	-0.02355032Eh
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	-1211.04797545	Eh
Nuclear Repulsion	1572.71333641	Eh
Electronic Energy	-2783.76131186	Eh
One Electron Energy	-4781.26685646	Eh
Two Electron Energy	1997.50554460	Eh
Potential Energy	-2417.98132294	Eh
Kinetic Energy	1206.93334749	Eh
Virial Ratio	2.00340916
Dispersion correction	-0.022494886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35844	10.55527	1.19683
y	10.48783	-9.94312	0.54471
z	9.95837	-9.02693	0.93144
μ [Debye]			4.09592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04797545	Eh
Final Single Point Energy	-1211.07047034
CPCM Dielectric	-0.02355032	Eh
Nuclear Repulsion	1572.71333641	Eh
Dispersion correction	-0.022494886	Eh

Report data

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