pretilachlor_CONF788_gas

Title:	pretilachlor_CONF788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366481
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_CONF788_gas
Cl	-2.783462	-2.339479	1.189720
O	3.561649	-0.160746	-0.507124
O	0.645382	-2.497602	1.523442
N	0.002350	-0.611072	0.462773
C	-0.979522	0.394204	0.221143
C	-1.850480	0.242798	-0.866436
C	-1.051266	1.518750	1.052606
C	1.194766	-0.640856	-0.376206
C	-1.789857	-0.931127	-1.807690
C	-0.110533	1.753770	2.206064
C	2.466192	-0.220589	0.363675
C	-2.807270	1.225499	-1.090963
C	-2.033817	2.471017	0.798817
C	-0.174949	-1.621832	1.358474
C	-2.907498	2.329158	-0.263135
C	-1.249537	-0.556845	-3.186810
C	0.836387	2.926097	1.953243
C	3.680505	1.040987	-1.223962
C	-1.467140	-1.623025	2.160034
C	4.841180	0.923946	-2.191267
C	4.647580	-0.166102	-3.235953
H	1.334355	-1.641788	-0.789466
H	1.012562	0.035134	-1.211274
H	-2.798175	-1.336700	-1.917161
H	-1.193885	-1.739805	-1.387696
H	-0.694524	1.957436	3.107810
H	0.475103	0.860876	2.422131
H	2.305251	0.742131	0.867474
H	2.701026	-0.958439	1.130468
H	-3.496206	1.111632	-1.919662
H	-2.113677	3.335215	1.447848
H	-3.670433	3.075109	-0.443067
H	-1.857476	0.213983	-3.661212
H	-1.244143	-1.425736	-3.845059
H	-0.228500	-0.178845	-3.131748
H	0.291799	3.860994	1.822002
H	1.429998	2.767993	1.052497
H	1.523453	3.056548	2.789479
H	2.762943	1.273317	-1.786285
H	3.846620	1.883037	-0.535214
H	-1.792137	-0.633921	2.474016
H	-1.320733	-2.253862	3.032781
H	4.966700	1.893233	-2.681361
H	5.759407	0.743637	-1.626516
H	4.552620	-1.147574	-2.773972
H	5.492129	-0.202523	-3.924145
H	3.748721	0.011087	-3.830190

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	1.785362
O2	C11	1.400678
O2	C18	1.404331
O3	C14	1.211252
N4	C8	1.458297
N4	C14	1.362113
N4	C5	1.425846
C5	C7	1.400386
C5	C6	1.401542
C6	C12	1.389806
C6	C9	1.505900
C7	C10	1.506877
C7	C13	1.391628
C8	H22	1.091849
C8	C11	1.529893
C8	H23	1.089724
C9	H25	1.088824
C9	C16	1.527745
C9	H24	1.092327
C10	H26	1.093468
C10	C17	1.528047
C10	H27	1.089456
C11	H28	1.098429
C11	H29	1.089744
C12	C15	1.383260
C12	H30	1.083670
C13	H31	1.083724
C13	C15	1.382456
C14	C19	1.520611
C15	H32	1.082076
C16	H33	1.090332
C16	H35	1.090152
C16	H34	1.090088
C17	H38	1.090123
C17	H37	1.090282
C17	H36	1.089877
C18	H40	1.100462
C18	C20	1.515435
C18	H39	1.100956
C19	H42	1.086774
C19	H41	1.087444
C20	H43	1.093373
C20	H44	1.092976
C20	C21	1.522187
C21	H45	1.088913
C21	H46	1.090045
C21	H47	1.091999

Total SCF energy

	Value	Units
Total Energy	-1328.97061622	Eh
Nuclear Repulsion	1957.70010393	Eh
Electronic Energy	-3286.67072015	Eh
One Electron Energy	-5706.21236287	Eh
Two Electron Energy	2419.54164271	Eh
Potential Energy	-2653.27180949	Eh
Kinetic Energy	1324.30119327	Eh
Virial Ratio	2.00352595
Dispersion correction	-0.026723398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.83087	-24.29243	-0.46156
y	18.17285	-16.44349	1.72937
z	-15.94207	15.70419	-0.23788
μ [Debye]			4.58958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97061622	Eh
Final Single Point Energy	-1328.99733962
Nuclear Repulsion	1957.70010393	Eh
Dispersion correction	-0.026723398	Eh

Report data

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