acetochlor_CONF55_water

Title:	acetochlor_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369110
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_CONF55_water
Cl	0.585863	-3.308454	-1.733504
O	-2.364963	0.894028	1.152175
O	-1.358568	-2.206002	0.093087
N	-0.325548	-0.277234	0.670601
C	0.810046	0.583765	0.554453
C	0.851190	1.584154	-0.418447
C	1.859039	0.403231	1.468833
C	-0.242157	1.799571	-1.429381
C	-1.342273	0.081992	1.648153
C	1.969066	2.418735	-0.453343
C	2.950898	1.257847	1.403071
C	3.005291	2.263743	0.447803
C	1.820084	-0.703432	2.479414
C	-0.418292	-1.441301	-0.019558
C	-0.992643	3.109953	-1.213957
C	0.744132	-1.717127	-0.960617
C	-3.548735	0.261908	0.675891
C	-3.643721	0.234438	-0.834549
H	0.204735	1.804876	-2.426436
H	-0.947109	0.970008	-1.418796
H	-0.840910	0.656981	2.426483
H	-1.738253	-0.829470	2.101943
H	2.021633	3.197184	-1.205366
H	3.768491	1.129252	2.101382
H	3.863949	2.921162	0.403878
H	0.978543	-0.607636	3.167802
H	1.731508	-1.682376	2.003473
H	2.730651	-0.710612	3.076328
H	-1.468231	3.140884	-0.234196
H	-1.771204	3.233989	-1.967341
H	-0.324556	3.968814	-1.286219
H	1.695357	-1.695118	-0.430895
H	0.783413	-0.965211	-1.748758
H	-3.633054	-0.749620	1.084594
H	-4.388438	0.834548	1.077593
H	-3.566343	1.237910	-1.255778
H	-2.876829	-0.390808	-1.290905
H	-4.614197	-0.170195	-1.125542

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	1.776155
O2	C17	1.423987
O2	C9	1.396886
O3	C14	1.217200
N4	C9	1.455466
N4	C14	1.356456
N4	C5	1.429819
C5	C6	1.396068
C5	C7	1.403235
C6	C8	1.504593
C6	C10	1.395489
C7	C13	1.499165
C7	C11	1.388110
C8	H19	1.092639
C8	C15	1.525365
C8	H20	1.088689
C9	H22	1.092469
C9	H21	1.089851
C10	H23	1.083644
C10	C12	1.381973
C11	C12	1.388280
C11	H24	1.082882
C12	H25	1.082323
C13	H28	1.088802
C13	H26	1.091442
C13	H27	1.092107
C14	C16	1.520823
C15	H29	1.089528
C15	H30	1.090472
C15	H31	1.090506
C16	H33	1.089994
C16	H32	1.088999
C17	H35	1.092878
C17	H34	1.094229
C17	C18	1.513673
C18	H37	1.089641
C18	H38	1.090976
C18	H36	1.091044

Solvation input


CPCM Dielectric	-0.03170543Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03923548	Eh
Nuclear Repulsion	1553.12145349	Eh
Electronic Energy	-2764.16068897	Eh
One Electron Energy	-4741.86831782	Eh
Two Electron Energy	1977.70762884	Eh
Potential Energy	-2417.96703744	Eh
Kinetic Energy	1206.92780196	Eh
Virial Ratio	2.00340653
Dispersion correction	-0.022006986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33256	9.54013	1.20757
y	19.09159	-17.44600	1.64560
z	4.49209	-3.93556	0.55653
μ [Debye]			5.37754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03923548	Eh
Final Single Point Energy	-1211.06124247
CPCM Dielectric	-0.03170543	Eh
Nuclear Repulsion	1553.12145349	Eh
Dispersion correction	-0.022006986	Eh

Report data

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