butachlor_CONF4_gas

Title:	butachlor_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368854
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_CONF4_gas
Cl	-2.064573	2.684303	0.820154
O	1.919138	-1.051314	-0.903420
O	1.287403	1.970445	0.717462
N	0.066634	0.286000	-0.189638
C	-1.128526	-0.495054	-0.193344
C	-1.270434	-1.560293	0.704340
C	-2.139915	-0.182612	-1.110707
C	-0.202637	-1.969304	1.683837
C	-2.022951	0.928319	-2.121127
C	1.068542	0.003542	-1.207755
C	-2.453896	-2.290825	0.684867
C	-3.303417	-0.944329	-1.098780
C	4.035966	0.121456	-0.422330
C	2.931853	-0.807214	0.054494
C	-3.465960	-1.988421	-0.207276
C	0.268415	1.316681	0.684995
C	5.130503	0.268321	0.628556
C	0.490013	-3.265954	1.268803
C	-1.917803	0.410943	-3.554696
C	-0.869026	1.641240	1.642010
C	6.264536	1.173007	0.169244
H	-0.660261	-2.103159	2.667928
H	0.546949	-1.188076	1.803431
H	-1.173668	1.572360	-1.898202
H	-2.903795	1.568553	-2.035566
H	1.604550	0.931903	-1.415123
H	0.541171	-0.299616	-2.111277
H	-2.580157	-3.108216	1.385176
H	-4.099518	-0.702138	-1.792806
H	3.630096	1.112035	-0.642024
H	4.461193	-0.268325	-1.352129
H	3.352645	-1.790765	0.277601
H	2.510493	-0.426404	0.992403
H	-4.383279	-2.562497	-0.203582
H	4.694642	0.668966	1.548323
H	5.531279	-0.717534	0.884712
H	1.260074	-3.540894	1.990335
H	0.958156	-3.155316	0.292905
H	-0.218529	-4.092615	1.208866
H	-1.842568	1.239823	-4.258517
H	-2.789916	-0.180705	-3.833280
H	-1.041666	-0.223128	-3.693219
H	-1.398287	0.767963	2.014303
H	-0.459268	2.206086	2.474889
H	7.038296	1.263263	0.931681
H	5.901091	2.177184	-0.052971
H	6.736900	0.786676	-0.735296

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	1.786830
O2	C10	1.388832
O2	C14	1.415195
O3	C16	1.211114
N4	C10	1.456078
N4	C16	1.366749
N4	C5	1.427749
C5	C6	1.400253
C5	C7	1.400744
C6	C11	1.390913
C6	C8	1.505621
C7	C9	1.506253
C7	C12	1.390716
C8	H22	1.093514
C8	H23	1.089265
C8	C18	1.527520
C9	H24	1.088929
C9	C19	1.527696
C9	H25	1.092294
C10	H26	1.091861
C10	H27	1.089209
C11	H28	1.083745
C11	C15	1.382621
C12	C15	1.382508
C12	H29	1.083561
C13	H30	1.092814
C13	C17	1.524448
C13	C14	1.519492
C13	H31	1.094200
C14	H32	1.092802
C14	H33	1.096464
C15	H34	1.082151
C16	C20	1.521509
C17	C21	1.521662
C17	H35	1.093829
C17	H36	1.094599
C18	H38	1.088014
C18	H37	1.090502
C18	H39	1.090409
C19	H42	1.090344
C19	H40	1.089985
C19	H41	1.090063
C20	H43	1.086891
C20	H44	1.086573
C21	H45	1.090028
C21	H46	1.090799
C21	H47	1.091133

Total SCF energy

	Value	Units
Total Energy	-1328.97717762	Eh
Nuclear Repulsion	1972.25607223	Eh
Electronic Energy	-3301.23324985	Eh
One Electron Energy	-5735.57230877	Eh
Two Electron Energy	2434.33905892	Eh
Potential Energy	-2653.27963137	Eh
Kinetic Energy	1324.30245375	Eh
Virial Ratio	2.00352995
Dispersion correction	-0.027273744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88815	-25.32260	-0.43445
y	-13.91563	13.08941	-0.82621
z	-5.50483	5.59088	0.08605
μ [Debye]			2.38276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97717762	Eh
Final Single Point Energy	-1329.00445136
Nuclear Repulsion	1972.25607223	Eh
Dispersion correction	-0.027273744	Eh

Report data

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