butachlor_CONF53_octanol

Title:	butachlor_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368721
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_CONF53_octanol
Cl	-1.733265	2.785155	0.807176
O	2.107748	-0.330230	-0.315049
O	0.634357	1.242102	2.411948
N	0.011455	-0.262742	0.835767
C	-1.028704	-0.894646	0.085072
C	-1.673227	-2.003424	0.652865
C	-1.371277	-0.425123	-1.187481
C	-1.335871	-2.537713	2.021021
C	-0.664036	0.707446	-1.882162
C	1.351013	-0.831755	0.738066
C	-2.695212	-2.615701	-0.063686
C	-2.411340	-1.061709	-1.863781
C	3.565101	1.301905	-1.282675
C	2.661678	0.960208	-0.116817
C	-3.071931	-2.143058	-1.310289
C	-0.230704	0.747160	1.712211
C	4.754303	0.365590	-1.461856
C	-2.314364	-2.070646	3.097276
C	0.165808	0.220522	-3.067154
C	-1.648430	1.287183	1.789795
C	5.689260	0.827797	-2.570125
H	-0.321516	-2.270156	2.317980
H	-1.359286	-3.628920	1.978005
H	-0.030145	1.259181	-1.191944
H	-1.410375	1.420104	-2.239970
H	1.239602	-1.899811	0.554004
H	1.859212	-0.698573	1.696772
H	-3.202702	-3.471665	0.365658
H	-2.701601	-0.698430	-2.842838
H	3.926170	2.321444	-1.116405
H	2.975939	1.337782	-2.204877
H	3.230737	0.983944	0.821790
H	1.873908	1.717664	-0.039071
H	-3.876659	-2.622901	-1.852741
H	5.309125	0.300067	-0.520473
H	4.403885	-0.645760	-1.681781
H	-2.078859	-2.536545	4.054829
H	-3.341303	-2.336010	2.842681
H	-2.277702	-0.990572	3.242682
H	0.677765	1.055702	-3.547124
H	-0.457561	-0.258707	-3.822287
H	0.919968	-0.499366	-2.754976
H	-2.420183	0.615794	1.428593
H	-1.862960	1.561400	2.820044
H	6.097026	1.818518	-2.359099
H	5.171473	0.885183	-3.529966
H	6.531862	0.146219	-2.693749

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	1.793504
O2	C10	1.390405
O2	C14	1.418226
O3	C16	1.217756
N4	C16	1.358932
N4	C10	1.458676
N4	C5	1.429957
C5	C7	1.398999
C5	C6	1.402565
C6	C11	1.390245
C6	C8	1.507025
C7	C12	1.394401
C7	C9	1.505153
C8	H23	1.092306
C8	H22	1.090269
C8	C18	1.527719
C9	H25	1.092213
C9	C19	1.526415
C9	H24	1.087488
C10	H27	1.093216
C10	H26	1.089511
C11	C15	1.385398
C11	H28	1.083770
C12	H29	1.083871
C12	C15	1.382769
C13	H31	1.094923
C13	C14	1.513986
C13	H30	1.094293
C13	C17	1.524137
C14	H32	1.097896
C14	H33	1.095612
C15	H34	1.082631
C16	C20	1.519076
C17	C21	1.521854
C17	H35	1.094679
C17	H36	1.092698
C18	H37	1.090611
C18	H38	1.090798
C18	H39	1.090434
C19	H42	1.088325
C19	H40	1.090870
C19	H41	1.090172
C20	H44	1.087488
C20	H43	1.084819
C21	H45	1.091940
C21	H46	1.092104
C21	H47	1.090784

Solvation input


CPCM Dielectric	-0.02401656Eh
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	-1329.00164652	Eh
Nuclear Repulsion	1970.07379516	Eh
Electronic Energy	-3299.07544168	Eh
One Electron Energy	-5731.48980793	Eh
Two Electron Energy	2432.41436625	Eh
Potential Energy	-2653.25471126	Eh
Kinetic Energy	1324.25306474	Eh
Virial Ratio	2.00358586
Dispersion correction	-0.027582433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18612	-21.13820	-0.95209
y	-10.74365	9.25853	-1.48512
z	-11.20110	10.95965	-0.24145
μ [Debye]			4.52579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00164652	Eh
Final Single Point Energy	-1329.02922895
CPCM Dielectric	-0.02401656	Eh
Nuclear Repulsion	1970.07379516	Eh
Dispersion correction	-0.027582433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License