valifenalate_CONF179_gas

Title:	valifenalate_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398643
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF179_gas
Cl	-6.026807	0.955880	-0.574498
O	1.981492	-2.447661	0.056176
O	3.300732	2.080334	-0.937481
O	-0.531542	0.268189	3.846195
O	1.354712	1.463105	-1.898776
O	-1.332463	-1.726439	3.240063
N	0.287366	-1.126765	-0.651528
N	3.044097	-0.022323	-1.565191
C	2.302306	-1.196421	-1.983258
C	3.227592	-2.272607	-2.548353
C	-0.538534	-1.255707	0.534003
C	1.508544	-1.685283	-0.763696
C	4.077365	-1.723865	-3.690100
C	2.407405	-3.467890	-3.024687
C	0.096455	-0.528117	1.727596
C	-1.915133	-0.708949	0.241482
C	2.467247	1.200536	-1.494422
C	-3.050984	-1.460274	0.512557
C	-2.074705	0.574369	-0.276495
C	-0.681160	-0.747361	2.997766
C	-4.318321	-0.954706	0.268723
C	-3.333893	1.090999	-0.532301
C	2.829121	3.422944	-0.734498
C	-4.451254	0.319599	-0.256581
C	4.064631	4.294274	-0.635439
C	1.967447	3.497357	0.513585
C	-1.184384	0.149778	5.103464
H	1.619273	-0.883433	-2.777922
H	3.886304	-2.613799	-1.742835
H	-0.618269	-2.315551	0.782226
H	0.023080	-0.438569	-1.338473
H	3.451549	-1.363323	-4.509468
H	4.722559	-2.506268	-4.090739
H	4.717501	-0.898689	-3.380355
H	3.059654	-4.234349	-3.443807
H	1.704733	-3.174406	-3.808018
H	1.844006	-3.930398	-2.215874
H	3.901701	-0.169287	-1.056635
H	1.104102	-0.922324	1.890261
H	0.200551	0.538629	1.519869
H	-2.948358	-2.452767	0.930567
H	-1.210930	1.194006	-0.494450
H	-5.194910	-1.549117	0.485486
H	-3.444382	2.085652	-0.941024
H	2.238346	3.725839	-1.602337
H	4.681982	4.016382	0.219803
H	3.771620	5.336589	-0.510958
H	4.674113	4.224488	-1.536023
H	2.522379	3.173381	1.395191
H	1.643501	4.524871	0.681214
H	1.071573	2.884868	0.421305
H	-0.960146	1.064915	5.644908
H	-2.263967	0.052011	4.987582
H	-0.816373	-0.706273	5.669829

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	C24	1.728668
O2	C12	1.215356
O3	C23	1.437435
O3	C17	1.333763
O4	C27	1.421601
O4	C20	1.331750
O5	C17	1.212509
O6	C20	1.200624
N7	C12	1.347516
N7	H31	1.007648
N7	C11	1.450593
N8	H38	1.007826
N8	C17	1.353938
N8	C9	1.450359
C9	C12	1.535049
C9	C10	1.527633
C9	H28	1.093612
C10	C14	1.525878
C10	H29	1.095067
C10	C13	1.525391
C11	H30	1.091440
C11	C16	1.509814
C11	C15	1.535338
C13	H34	1.089326
C13	H33	1.090386
C13	H32	1.092245
C14	H37	1.088812
C14	H36	1.092469
C14	H35	1.090206
C15	C20	1.505352
C15	H39	1.094172
C15	H40	1.091757
C16	C18	1.388571
C16	C19	1.393079
C18	C21	1.386073
C18	H41	1.081807
C19	H42	1.085155
C19	C22	1.384882
C21	H43	1.081073
C21	C24	1.384727
C22	C24	1.385487
C22	H44	1.081017
C23	C25	1.515095
C23	H45	1.092660
C23	C26	1.518463
C25	H47	1.089849
C25	H46	1.090773
C25	H48	1.089674
C26	H49	1.090935
C26	H50	1.090333
C26	H51	1.089150
C27	H52	1.086701
C27	H53	1.090177
C27	H54	1.090424

Total SCF energy

	Value	Units
Total Energy	-1686.33457381	Eh
Nuclear Repulsion	2757.05865937	Eh
Electronic Energy	-4443.39323319	Eh
One Electron Energy	-7789.42051753	Eh
Two Electron Energy	3346.02728434	Eh
Potential Energy	-3366.72967961	Eh
Kinetic Energy	1680.39510580	Eh
Virial Ratio	2.00353457
Dispersion correction	-0.029026813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.47088	-39.42348	1.04741
y	3.12460	-1.97886	1.14574
z	-5.04195	5.11351	0.07156
μ [Debye]			3.94994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33457381	Eh
Final Single Point Energy	-1686.36360063
Nuclear Repulsion	2757.05865937	Eh
Dispersion correction	-0.029026813	Eh

Report data

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