pretilachlor_CONF293_gas

Title:	pretilachlor_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366581
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
pretilachlor_CONF293_gas
Cl	-3.127597	-2.048746	0.714437
O	2.043102	-0.155942	-1.751309
O	-0.137101	-3.213596	1.482327
N	0.267800	-1.213918	0.514253
C	-0.153258	0.119277	0.236055
C	-0.910952	0.377652	-0.915305
C	0.198891	1.138288	1.125752
C	1.502363	-1.754122	-0.057703
C	-1.202539	-0.707793	-1.918809
C	1.027624	0.894685	2.361280
C	2.482427	-0.711738	-0.545535
C	-1.345333	1.680253	-1.128782
C	-0.248934	2.430577	0.867182
C	-0.481089	-2.073519	1.260258
C	-1.022717	2.698275	-0.245334
C	-2.510237	-0.554691	-2.683286
C	0.236501	1.037540	3.660178
C	2.832327	0.904561	-2.227994
C	-1.803701	-1.558962	1.810845
C	2.605333	2.224539	-1.504918
C	3.443850	3.340423	-2.112849
H	1.998192	-2.348176	0.711542
H	1.268679	-2.441662	-0.876330
H	-1.205830	-1.677711	-1.423257
H	-0.365333	-0.740054	-2.621415
H	1.487839	-0.092685	2.331396
H	1.852216	1.613372	2.371777
H	2.642482	0.049455	0.228828
H	3.450166	-1.216986	-0.686397
H	-1.943224	1.910683	-2.000204
H	0.016138	3.232337	1.546494
H	-1.370595	3.705793	-0.433511
H	-2.517372	0.316422	-3.338748
H	-3.357906	-0.474331	-2.003306
H	-2.673643	-1.426867	-3.315662
H	0.885767	0.902153	4.525080
H	-0.559300	0.295821	3.730457
H	-0.226552	2.020823	3.742560
H	3.900902	0.639453	-2.193678
H	2.573970	1.023633	-3.283406
H	-1.861904	-0.480751	1.923886
H	-1.981471	-2.041103	2.769190
H	1.543933	2.477221	-1.550036
H	2.849825	2.128797	-0.443494
H	3.270159	4.287359	-1.602904
H	3.207388	3.489883	-3.167784
H	4.511509	3.124281	-2.044647

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	C19	1.787372
O2	C11	1.398502
O2	C18	1.405266
O3	C14	1.211370
N4	C8	1.463933
N4	C14	1.362451
N4	C5	1.425515
C5	C7	1.397839
C5	C6	1.402315
C6	C12	1.389615
C6	C9	1.506730
C7	C10	1.507538
C7	C13	1.391911
C8	H22	1.091093
C8	C11	1.511645
C8	H23	1.094290
C9	H24	1.089185
C9	H25	1.093439
C9	C16	1.522478
C10	H26	1.089766
C10	H27	1.093880
C10	C17	1.527553
C11	H29	1.100744
C11	H28	1.097575
C12	C15	1.385976
C12	H30	1.081641
C13	C15	1.381338
C13	H31	1.083765
C14	C19	1.522241
C15	H32	1.082369
C16	H34	1.089667
C16	H35	1.089629
C16	H33	1.090192
C17	H36	1.089923
C17	H38	1.089977
C17	H37	1.090131
C18	H40	1.093079
C18	C20	1.522073
C18	H39	1.101505
C19	H41	1.085682
C19	H42	1.087422
C20	H44	1.093418
C20	H43	1.091995
C20	C21	1.522461
C21	H45	1.089450
C21	H46	1.091394
C21	H47	1.091451

Total SCF energy

	Value	Units
Total Energy	-1328.96835681	Eh
Nuclear Repulsion	2023.96975544	Eh
Electronic Energy	-3352.93811226	Eh
One Electron Energy	-5839.06294566	Eh
Two Electron Energy	2486.12483340	Eh
Potential Energy	-2653.27053950	Eh
Kinetic Energy	1324.30218269	Eh
Virial Ratio	2.00352350
Dispersion correction	-0.029857998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78828	-19.85165	0.93663
y	20.66933	-18.92124	1.74809
z	-7.38895	7.33007	-0.05888
μ [Debye]			5.04312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96835681	Eh
Final Single Point Energy	-1328.99821481
Nuclear Repulsion	2023.96975544	Eh
Dispersion correction	-0.029857998	Eh

Report data

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