acetochlor_CONF39_water

Title:	acetochlor_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369115
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_CONF39_water
Cl	0.304042	-1.541717	-2.685729
O	-2.334070	0.439745	1.309749
O	-1.239260	-2.632328	-0.069380
N	-0.325628	-0.701845	0.691785
C	0.737254	0.254003	0.667607
C	0.660349	1.385890	-0.148656
C	1.821195	0.030535	1.528193
C	-0.494712	1.639365	-1.085014
C	-1.363456	-0.487396	1.691439
C	1.703470	2.309852	-0.068500
C	2.841217	0.971353	1.568519
C	2.778673	2.108842	0.777667
C	1.893669	-1.207293	2.371832
C	-0.339629	-1.806816	-0.091173
C	-0.088652	2.201564	-2.441636
C	0.830566	-2.007011	-1.035903
C	-3.314519	-0.053099	0.407658
C	-4.333968	1.032050	0.160352
H	-1.051120	0.718407	-1.248228
H	-1.194749	2.330415	-0.606875
H	-0.884732	-0.078402	2.580508
H	-1.805398	-1.451926	1.952648
H	1.674989	3.203017	-0.678896
H	3.688182	0.810338	2.223687
H	3.574871	2.840821	0.819292
H	2.806804	-1.214513	2.964448
H	1.053208	-1.284059	3.063698
H	1.890829	-2.116052	1.766677
H	0.643858	1.561627	-2.933894
H	0.333081	3.203807	-2.371292
H	-0.961435	2.266851	-3.091711
H	1.084910	-3.064037	-1.057214
H	1.718192	-1.429594	-0.799445
H	-2.860081	-0.350893	-0.543053
H	-3.796436	-0.942310	0.831469
H	-4.835872	1.332008	1.080807
H	-3.875860	1.915061	-0.287641
H	-5.094016	0.666980	-0.530175

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	1.793224
O2	C9	1.395482
O2	C17	1.420543
O3	C14	1.221180
N4	C9	1.456840
N4	C14	1.354319
N4	C5	1.429667
C5	C7	1.401954
C5	C6	1.397629
C6	C10	1.395791
C6	C8	1.508371
C7	C13	1.499732
C7	C11	1.388240
C8	H20	1.093718
C8	C15	1.523606
C8	H19	1.088298
C9	H21	1.089448
C9	H22	1.092639
C10	C12	1.382919
C10	H23	1.082191
C11	H24	1.082830
C11	C12	1.386809
C12	H25	1.082339
C13	H26	1.088605
C13	H27	1.091305
C13	H28	1.091817
C14	C16	1.517218
C15	H31	1.090234
C15	H30	1.089632
C15	H29	1.090141
C16	H32	1.087405
C16	H33	1.084990
C17	H34	1.095010
C17	H35	1.096611
C17	C18	1.509299
C18	H37	1.090995
C18	H36	1.090468
C18	H38	1.089852

Solvation input


CPCM Dielectric	-0.03036327Eh
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	-1211.03985563	Eh
Nuclear Repulsion	1567.75432522	Eh
Electronic Energy	-2778.79418086	Eh
One Electron Energy	-4771.31521046	Eh
Two Electron Energy	1992.52102961	Eh
Potential Energy	-2417.97571634	Eh
Kinetic Energy	1206.93586070	Eh
Virial Ratio	2.00340034
Dispersion correction	-0.022044595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64324	8.00845	1.36520
y	11.30822	-10.54822	0.76000
z	7.26984	-6.33083	0.93901
μ [Debye]			4.63355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03985563	Eh
Final Single Point Energy	-1211.06190023
CPCM Dielectric	-0.03036327	Eh
Nuclear Repulsion	1567.75432522	Eh
Dispersion correction	-0.022044595	Eh

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