butachlor_CONF1234_octanol

Title:	butachlor_CONF1234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368766
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_CONF1234_octanol
Cl	-3.412880	2.414464	2.001072
O	1.920828	1.195118	-0.524598
O	-0.555979	2.719418	1.770183
N	-0.043512	0.822297	0.635940
C	-0.480058	-0.338948	-0.072586
C	-0.483318	-1.573472	0.592292
C	-0.851295	-0.232131	-1.420172
C	-0.135206	-1.721458	2.050978
C	-0.889571	1.074358	-2.173052
C	1.384539	0.996985	0.753451
C	-0.841817	-2.710267	-0.125193
C	-1.218648	-1.394856	-2.092863
C	3.616742	-0.605937	-0.601253
C	3.299245	0.882689	-0.637962
C	-1.205438	-2.624541	-1.458240
C	-0.907443	1.707532	1.200211
C	2.873509	-1.438795	-1.637698
C	1.132474	-2.537700	2.286896
C	0.012902	1.093005	-3.403181
C	-2.373004	1.317865	1.069682
C	3.223871	-2.916654	-1.554539
H	-0.970126	-2.217710	2.553104
H	-0.036397	-0.747368	2.530398
H	-0.623015	1.909129	-1.526890
H	-1.920416	1.257404	-2.490451
H	1.806696	0.104833	1.226385
H	1.586280	1.848406	1.407555
H	-0.853295	-3.672043	0.374210
H	-1.521493	-1.334804	-3.131413
H	3.436239	-1.015843	0.397501
H	4.696220	-0.697599	-0.761099
H	3.877845	1.403078	0.136828
H	3.611810	1.300107	-1.597674
H	-1.492572	-3.516703	-2.000278
H	1.794825	-1.325308	-1.507125
H	3.100558	-1.061200	-2.639910
H	1.343928	-2.615114	3.354252
H	2.001595	-2.081497	1.810983
H	1.037392	-3.552215	1.897738
H	1.056636	0.930846	-3.135865
H	-0.054414	2.058645	-3.906109
H	-0.267441	0.329085	-4.128894
H	-2.695135	1.357353	0.029409
H	-2.543165	0.304707	1.432381
H	2.957051	-3.331106	-0.579567
H	4.291908	-3.088983	-1.703801
H	2.689182	-3.495064	-2.309849

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	1.775207
O2	C10	1.400097
O2	C14	1.417920
O3	C16	1.213387
N4	C16	1.359566
N4	C5	1.428661
N4	C10	1.443487
C5	C6	1.402185
C5	C7	1.401861
C6	C11	1.391262
C6	C8	1.506933
C7	C12	1.392620
C7	C9	1.508379
C8	H23	1.090164
C8	H22	1.093384
C8	C18	1.526080
C9	H24	1.088770
C9	H25	1.094024
C9	C19	1.525786
C10	H26	1.094449
C10	H27	1.092460
C11	H28	1.083766
C11	C15	1.384407
C12	C15	1.383852
C12	H29	1.083470
C13	H30	1.094584
C13	C14	1.522550
C13	H31	1.095092
C13	C17	1.523242
C14	H33	1.092237
C14	H32	1.098127
C15	H34	1.082684
C16	C20	1.522086
C17	H35	1.092469
C17	H36	1.094787
C17	C21	1.521097
C18	H37	1.090850
C18	H39	1.090745
C18	H38	1.090865
C19	H40	1.089557
C19	H41	1.090838
C19	H42	1.090333
C20	H44	1.089493
C20	H43	1.089723
C21	H46	1.092099
C21	H47	1.091304
C21	H45	1.092490

Solvation input


CPCM Dielectric	-0.02835033Eh
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	-1328.99797544	Eh
Nuclear Repulsion	1999.92411488	Eh
Electronic Energy	-3328.92209032	Eh
One Electron Energy	-5790.80294534	Eh
Two Electron Energy	2461.88085502	Eh
Potential Energy	-2653.24338155	Eh
Kinetic Energy	1324.24540611	Eh
Virial Ratio	2.00358889
Dispersion correction	-0.029408241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23235	-28.26196	0.97039
y	-23.29411	20.72223	-2.57188
z	-15.94926	14.97753	-0.97174
μ [Debye]			7.41076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99797544	Eh
Final Single Point Energy	-1329.02738368
CPCM Dielectric	-0.02835033	Eh
Nuclear Repulsion	1999.92411488	Eh
Dispersion correction	-0.029408241	Eh

Report data

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