acetochlor_CONF8_octanol

Title:	acetochlor_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369134
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_CONF8_octanol
Cl	0.519607	-1.750058	-2.493988
O	-2.364064	0.553686	1.033062
O	-1.238919	-2.626622	0.163886
N	-0.308019	-0.624849	0.676361
C	0.806023	0.268024	0.593527
C	0.850107	1.275602	-0.371718
C	1.834901	0.106799	1.535586
C	-0.240951	1.521845	-1.379049
C	-1.386052	-0.264061	1.588989
C	1.965554	2.115682	-0.387501
C	2.920657	0.969666	1.490043
C	2.988532	1.968867	0.528905
C	1.785898	-0.995761	2.550921
C	-0.317640	-1.836580	0.062612
C	-0.968929	2.840182	-1.130626
C	0.880704	-2.197986	-0.796986
C	-3.287436	-0.085872	0.167007
C	-4.361251	0.906615	-0.209124
H	0.203428	1.543954	-2.376780
H	-0.956004	0.702089	-1.387890
H	-0.944854	0.306160	2.406002
H	-1.814344	-1.181571	2.001759
H	2.026622	2.895638	-1.137598
H	3.723619	0.853815	2.207759
H	3.844596	2.630811	0.496014
H	2.652875	-0.951260	3.208658
H	0.895780	-0.944320	3.180280
H	1.786671	-1.982679	2.081949
H	-1.418006	2.868824	-0.138354
H	-1.764814	2.981822	-1.863214
H	-0.293867	3.693186	-1.213125
H	1.017978	-3.276167	-0.763990
H	1.810158	-1.710696	-0.518427
H	-2.790573	-0.449632	-0.738987
H	-3.731286	-0.955898	0.666421
H	-3.946013	1.766045	-0.737710
H	-5.083697	0.429617	-0.872012
H	-4.901041	1.268384	0.667171

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	1.791883
O2	C9	1.390781
O2	C17	1.418345
O3	C14	1.217858
N4	C9	1.457811
N4	C14	1.358334
N4	C5	1.430096
C5	C6	1.396014
C5	C7	1.404300
C6	C8	1.505244
C6	C10	1.396498
C7	C13	1.499648
C7	C11	1.387617
C8	H19	1.092442
C8	H20	1.087832
C8	C15	1.526328
C9	H21	1.089641
C9	H22	1.093452
C10	H23	1.083839
C10	C12	1.381245
C11	C12	1.388091
C11	H24	1.083183
C12	H25	1.082634
C13	H28	1.092677
C13	H27	1.091352
C13	H26	1.089150
C14	C16	1.518404
C15	H30	1.090954
C15	H31	1.090931
C15	H29	1.089539
C16	H32	1.087385
C16	H33	1.085786
C17	H35	1.096979
C17	H34	1.095454
C17	C18	1.509829
C18	H37	1.090356
C18	H36	1.091075
C18	H38	1.090937

Solvation input


CPCM Dielectric	-0.02384037Eh
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	-1211.04950704	Eh
Nuclear Repulsion	1570.41768442	Eh
Electronic Energy	-2781.46719146	Eh
One Electron Energy	-4776.62201411	Eh
Two Electron Energy	1995.15482265	Eh
Potential Energy	-2417.98103141	Eh
Kinetic Energy	1206.93152436	Eh
Virial Ratio	2.00341194
Dispersion correction	-0.022429199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08480	10.36113	1.27633
y	13.07348	-12.39320	0.68028
z	8.45210	-7.62402	0.82808
μ [Debye]			4.23613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04950704	Eh
Final Single Point Energy	-1211.07193624
CPCM Dielectric	-0.02384037	Eh
Nuclear Repulsion	1570.41768442	Eh
Dispersion correction	-0.022429199	Eh

Report data

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