pretilachlor_CONF203_gas

Title:	pretilachlor_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366599
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_CONF203_gas
Cl	-2.950389	-2.112407	1.412814
O	2.415123	0.122259	-1.134785
O	0.335807	-2.995576	1.119289
N	-0.121443	-1.088958	-0.003904
C	-0.743536	0.193160	-0.040521
C	-1.841103	0.398224	-0.879357
C	-0.237181	1.224892	0.768859
C	0.702981	-1.521271	-1.126297
C	-2.418094	-0.676930	-1.762363
C	0.922829	0.977441	1.703148
C	2.186402	-1.250359	-0.981371
C	-2.429653	1.660235	-0.903277
C	-0.857947	2.465393	0.713824
C	-0.287153	-1.960170	1.029438
C	-1.945246	2.685415	-0.117437
C	-2.187519	-0.409821	-3.248850
C	1.605694	2.221568	2.251623
C	3.747152	0.504492	-0.924337
C	-1.356866	-1.621580	2.057081
C	3.887648	1.990654	-1.184678
C	5.297942	2.485170	-0.898178
H	0.556677	-2.591916	-1.270337
H	0.343902	-1.017598	-2.023720
H	-3.492563	-0.736001	-1.573003
H	-2.023173	-1.655767	-1.494210
H	0.585637	0.372822	2.552846
H	1.665401	0.368884	1.191590
H	2.544135	-1.620295	-0.010691
H	2.719636	-1.824463	-1.755034
H	-3.289324	1.829695	-1.540899
H	-0.492384	3.279729	1.324164
H	-2.416290	3.659347	-0.143324
H	-2.622693	-1.203440	-3.856401
H	-1.125731	-0.351456	-3.489781
H	-2.639238	0.531473	-3.562457
H	0.952093	2.806877	2.898700
H	1.954176	2.872544	1.449049
H	2.472883	1.937117	2.846791
H	4.060557	0.273264	0.106703
H	4.425212	-0.055610	-1.587605
H	-1.425852	-0.567068	2.308794
H	-1.168385	-2.204293	2.954608
H	3.618504	2.200331	-2.222480
H	3.168431	2.530633	-0.563764
H	5.569024	2.335475	0.148163
H	5.393891	3.549207	-1.110841
H	6.038559	1.963574	-1.506591

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	1.787542
O2	C11	1.399975
O2	C18	1.401675
O3	C14	1.211700
N4	C14	1.361714
N4	C5	1.425541
N4	C8	1.458196
C5	C7	1.405689
C5	C6	1.396549
C6	C12	1.392708
C6	C9	1.506179
C7	C13	1.388244
C7	C10	1.509884
C8	H23	1.089951
C8	C11	1.514904
C8	H22	1.090153
C9	C16	1.527794
C9	H25	1.089032
C9	H24	1.092625
C10	C17	1.521506
C10	H26	1.096015
C10	H27	1.087863
C11	H28	1.098656
C11	H29	1.101130
C12	H30	1.083657
C12	C15	1.379561
C13	C15	1.386226
C13	H31	1.081339
C14	C19	1.521506
C15	H32	1.082172
C16	H34	1.090343
C16	H35	1.090153
C16	H33	1.090104
C17	H37	1.090566
C17	H36	1.090179
C17	H38	1.089566
C18	H39	1.102149
C18	H40	1.101546
C18	C20	1.515320
C19	H42	1.086570
C19	H41	1.086331
C20	H44	1.092879
C20	C21	1.521696
C20	H43	1.092445
C21	H46	1.089315
C21	H47	1.091211
C21	H45	1.091203

Total SCF energy

	Value	Units
Total Energy	-1328.97353425	Eh
Nuclear Repulsion	1982.86653079	Eh
Electronic Energy	-3311.84006504	Eh
One Electron Energy	-5756.88996898	Eh
Two Electron Energy	2445.04990395	Eh
Potential Energy	-2653.27101710	Eh
Kinetic Energy	1324.29748285	Eh
Virial Ratio	2.00353097
Dispersion correction	-0.027236145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.92447	-26.40272	0.52175
y	18.94159	-17.73711	1.20448
z	-11.00699	10.67921	-0.32778
μ [Debye]			3.43890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97353425	Eh
Final Single Point Energy	-1329.00077039
Nuclear Repulsion	1982.86653079	Eh
Dispersion correction	-0.027236145	Eh

Report data

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