butachlor_CONF1002_water

Title:	butachlor_CONF1002_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368695
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_CONF1002_water
Cl	-2.886549	1.535648	2.099074
O	2.048260	0.307906	-0.171211
O	0.324061	2.499379	1.408045
N	-0.116021	0.418709	0.640738
C	-0.980647	-0.487205	-0.049251
C	-1.627413	-1.487279	0.687964
C	-1.122147	-0.391348	-1.441086
C	-1.461634	-1.654079	2.175634
C	-0.450342	0.669316	-2.278417
C	1.227076	-0.023289	0.917275
C	-2.439918	-2.388271	0.006162
C	-1.933575	-1.324773	-2.080990
C	4.166774	0.194307	-1.261526
C	3.397546	-0.078172	0.013858
C	-2.590414	-2.312722	-1.367661
C	-0.463857	1.694502	0.937803
C	5.644387	-0.148379	-1.121804
C	-0.703664	-2.928729	2.537901
C	-1.432150	1.512203	-3.087574
C	-1.906789	2.096545	0.705989
C	6.417864	0.076649	-2.411477
H	-2.452482	-1.688079	2.634120
H	-0.955479	-0.794842	2.613330
H	0.246496	0.178771	-2.963263
H	0.154582	1.333204	-1.665701
H	1.206842	-1.107185	1.069986
H	1.584250	0.436650	1.844037
H	-2.958156	-3.159866	0.563056
H	-2.048735	-1.278447	-3.157005
H	4.061351	1.249093	-1.532730
H	3.730686	-0.389109	-2.078174
H	3.458251	-1.145011	0.267975
H	3.839069	0.476084	0.853035
H	-3.220000	-3.025362	-1.884537
H	6.083168	0.454407	-0.321712
H	5.750549	-1.191787	-0.811331
H	-0.607644	-3.019984	3.620317
H	0.301012	-2.931822	2.113437
H	-1.219844	-3.819208	2.177631
H	-2.149226	2.020130	-2.441441
H	-1.995077	0.914852	-3.804481
H	-0.896227	2.276770	-3.650467
H	-1.971524	3.180460	0.671242
H	-2.350144	1.681490	-0.193727
H	6.031376	-0.546843	-3.219614
H	7.474602	-0.162541	-2.289236
H	6.351612	1.115841	-2.738202

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	1.793104
O2	C10	1.403152
O2	C14	1.415584
O3	C16	1.220561
N4	C16	1.355317
N4	C10	1.440744
N4	C5	1.429805
C5	C7	1.402289
C5	C6	1.400693
C6	C8	1.506143
C6	C11	1.391691
C7	C12	1.392543
C7	C9	1.509123
C8	H22	1.092312
C8	C18	1.526594
C8	H23	1.089063
C9	H24	1.093266
C9	H25	1.087245
C9	C19	1.526152
C10	H26	1.094788
C10	H27	1.094534
C11	C15	1.384105
C11	H28	1.083541
C12	H29	1.083151
C12	C15	1.384312
C13	H30	1.094184
C13	C17	1.523252
C13	H31	1.094286
C13	C14	1.514120
C14	H32	1.098365
C14	H33	1.098344
C15	H34	1.082310
C16	C20	1.515727
C17	H36	1.093784
C17	C21	1.520579
C17	H35	1.093630
C18	H39	1.090499
C18	H37	1.090492
C18	H38	1.090666
C19	H42	1.090241
C19	H40	1.090723
C19	H41	1.089803
C20	H44	1.085506
C20	H43	1.086402
C21	H45	1.091421
C21	H46	1.090344
C21	H47	1.091356

Solvation input


CPCM Dielectric	-0.03272874Eh
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	-1328.98805544	Eh
Nuclear Repulsion	1932.14570510	Eh
Electronic Energy	-3261.13376054	Eh
One Electron Energy	-5655.89217244	Eh
Two Electron Energy	2394.75841190	Eh
Potential Energy	-2653.25066445	Eh
Kinetic Energy	1324.26260900	Eh
Virial Ratio	2.00356836
Dispersion correction	-0.024851879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.17280	-29.16578	0.00702
y	-11.32198	9.50948	-1.81250
z	-16.47473	15.48934	-0.98538
μ [Debye]			5.24387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98805544	Eh
Final Single Point Energy	-1329.01290732
CPCM Dielectric	-0.03272874	Eh
Nuclear Repulsion	1932.1457051	Eh
Dispersion correction	-0.024851879	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License