butachlor_CONF886_water

Title:	butachlor_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368606
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF886_water
Cl	-1.127409	2.934220	2.296418
O	1.911562	-0.446504	-0.873732
O	0.716791	2.130270	0.224443
N	-0.293326	0.250964	-0.514469
C	-1.388053	-0.663265	-0.428989
C	-1.306839	-1.773014	0.419353
C	-2.526241	-0.419091	-1.208918
C	-0.100530	-2.078238	1.264576
C	-2.635527	0.761676	-2.135554
C	0.751736	0.028342	-1.495306
C	-2.392894	-2.643227	0.470391
C	-3.587379	-1.314370	-1.128773
C	4.134584	-0.078899	-0.093451
C	3.126103	0.216621	-1.183978
C	-3.523496	-2.419764	-0.295853
C	-0.197261	1.329191	0.300588
C	3.723829	0.417128	1.288401
C	0.724158	-3.229074	0.693555
C	-2.261370	0.411046	-3.572856
C	-1.316794	1.463282	1.319746
C	4.759483	0.088830	2.352392
H	-0.437245	-2.347279	2.268115
H	0.530868	-1.198292	1.382144
H	-2.016097	1.590638	-1.791521
H	-3.665908	1.121935	-2.116750
H	0.944984	0.954359	-2.044842
H	0.372889	-0.711402	-2.202622
H	-2.349094	-3.502261	1.129479
H	-4.477189	-1.133514	-1.719902
H	5.077360	0.392226	-0.386083
H	4.332082	-1.155323	-0.059158
H	2.963512	1.297973	-1.263315
H	3.510561	-0.123619	-2.152372
H	-4.360974	-3.102816	-0.237077
H	3.563594	1.498569	1.251937
H	2.766508	-0.024436	1.575936
H	1.059739	-3.019619	-0.321759
H	0.145080	-4.152728	0.666341
H	1.607738	-3.409568	1.306457
H	-1.227653	0.073857	-3.651226
H	-2.376939	1.279429	-4.222096
H	-2.899315	-0.382911	-3.962974
H	-2.289549	1.506568	0.831640
H	-1.320843	0.609312	1.996761
H	5.725159	0.544296	2.125966
H	4.915228	-0.988721	2.432515
H	4.448767	0.448304	3.334014

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	C20	1.775785
O2	C10	1.398939
O2	C14	1.418132
O3	C16	1.217792
N4	C16	1.355035
N4	C5	1.428828
N4	C10	1.450433
C5	C7	1.401207
C5	C6	1.399222
C6	C8	1.504242
C6	C11	1.392620
C7	C12	1.390669
C7	C9	1.504928
C8	C18	1.526630
C8	H23	1.089399
C8	H22	1.092177
C9	H25	1.091707
C9	H24	1.090518
C9	C19	1.526031
C10	H26	1.094003
C10	H27	1.091349
C11	C15	1.383953
C11	H28	1.083630
C12	C15	1.385544
C12	H29	1.083469
C13	H31	1.094929
C13	H30	1.093809
C13	C14	1.514469
C13	C17	1.524558
C14	H32	1.096381
C14	H33	1.096065
C15	H34	1.082305
C16	C20	1.519874
C17	H36	1.092757
C17	H35	1.093855
C17	C21	1.520669
C18	H39	1.090386
C18	H38	1.090508
C18	H37	1.089655
C19	H40	1.090142
C19	H41	1.090393
C19	H42	1.090657
C20	H43	1.089208
C20	H44	1.089785
C21	H47	1.090572
C21	H45	1.091443
C21	H46	1.091692

Solvation input


CPCM Dielectric	-0.03341286Eh
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	-1328.98897433	Eh
Nuclear Repulsion	1961.32121034	Eh
Electronic Energy	-3290.31018468	Eh
One Electron Energy	-5714.37470153	Eh
Two Electron Energy	2424.06451685	Eh
Potential Energy	-2653.25880065	Eh
Kinetic Energy	1324.26982631	Eh
Virial Ratio	2.00356358
Dispersion correction	-0.026675730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83072	-19.08184	-1.25112
y	-17.09596	15.29737	-1.79859
z	-9.80014	8.54434	-1.25580
μ [Debye]			6.41885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98897433	Eh
Final Single Point Energy	-1329.01565006
CPCM Dielectric	-0.03341286	Eh
Nuclear Repulsion	1961.32121034	Eh
Dispersion correction	-0.026675730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License