valifenalate_CONF143_gas

Title:	valifenalate_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398656
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_CONF143_gas
Cl	-2.554052	3.744213	1.494358
O	2.087380	-1.589509	0.935572
O	1.375036	2.343082	-1.627125
O	-1.928466	-3.430397	3.172949
O	0.653475	0.468078	-2.653854
O	-3.013731	-3.005846	1.269544
N	0.486989	-1.787841	-0.674407
N	2.497094	0.465802	-1.321193
C	2.672606	-0.974503	-1.315440
C	4.132215	-1.360444	-1.084306
C	-0.720832	-1.838296	0.141088
C	1.732714	-1.511596	-0.224586
C	5.044802	-0.699988	-2.112602
C	4.288349	-2.877328	-1.133712
C	-0.616370	-2.776878	1.338913
C	-1.184885	-0.445939	0.520979
C	1.430840	1.049910	-1.928302
C	-2.310974	0.095356	-0.086688
C	-0.493114	0.332623	1.446489
C	-1.989866	-3.067881	1.894934
C	-2.742228	1.380375	0.204190
C	-0.909529	1.619454	1.746299
C	0.220339	3.093073	-2.048013
C	-2.033047	2.136779	1.121218
C	0.343416	3.501660	-3.503931
C	0.142730	4.288400	-1.121011
C	-3.159039	-3.761233	3.803288
H	2.370620	-1.345079	-2.298974
H	4.420959	-1.024514	-0.082885
H	-1.480219	-2.262636	-0.518375
H	0.308995	-1.494611	-1.624655
H	4.998159	0.387600	-2.076962
H	4.782221	-1.006632	-3.127456
H	6.081623	-0.990825	-1.940829
H	3.699815	-3.378432	-0.366649
H	5.329984	-3.158260	-0.977125
H	3.987890	-3.271453	-2.107399
H	2.949740	0.983836	-0.584016
H	-0.175562	-3.726543	1.018389
H	0.035348	-2.391082	2.119104
H	-2.872344	-0.498188	-0.797296
H	0.385137	-0.058876	1.941692
H	-3.624002	1.784420	-0.273814
H	-0.365707	2.214855	2.466863
H	-0.667888	2.469905	-1.911943
H	1.239768	4.102681	-3.665265
H	-0.517719	4.107310	-3.788802
H	0.375991	2.638500	-4.165484
H	1.007394	4.942321	-1.243611
H	-0.752029	4.869826	-1.341212
H	0.085503	3.980486	-0.078019
H	-3.854553	-2.921929	3.790503
H	-3.638288	-4.617423	3.327374
H	-2.911053	-4.010778	4.831252

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	1.730469
O2	C12	1.215658
O3	C23	1.439777
O3	C17	1.328953
O4	C20	1.329853
O4	C27	1.421650
O5	C17	1.212126
O6	C20	1.201358
N7	C12	1.352953
N7	H31	1.010266
N7	C11	1.458221
N8	C9	1.450971
N8	C17	1.358919
N8	H38	1.008304
C9	C10	1.527361
C9	H28	1.093554
C9	C12	1.536824
C10	H29	1.095019
C10	C14	1.525698
C10	C13	1.525257
C11	C16	1.516021
C11	C15	1.525331
C11	H30	1.091616
C13	H32	1.089171
C13	H34	1.090454
C13	H33	1.092203
C14	H37	1.092555
C14	H35	1.088973
C14	H36	1.090159
C15	C20	1.510077
C15	H39	1.094948
C15	H40	1.087324
C16	C19	1.393296
C16	C18	1.389365
C18	C21	1.386313
C18	H41	1.082772
C19	C22	1.385360
C19	H42	1.081583
C21	C24	1.384206
C21	H43	1.081326
C22	H44	1.081414
C22	C24	1.385873
C23	C25	1.517165
C23	H45	1.093527
C23	C26	1.514649
C25	H46	1.091193
C25	H48	1.088007
C25	H47	1.090650
C26	H51	1.088999
C26	H50	1.089559
C26	H49	1.091003
C27	H54	1.086499
C27	H52	1.090108
C27	H53	1.090521

Total SCF energy

	Value	Units
Total Energy	-1686.33168512	Eh
Nuclear Repulsion	2855.59206125	Eh
Electronic Energy	-4541.92374637	Eh
One Electron Energy	-7986.84728380	Eh
Two Electron Energy	3444.92353743	Eh
Potential Energy	-3366.72726307	Eh
Kinetic Energy	1680.39557795	Eh
Virial Ratio	2.00353257
Dispersion correction	-0.032670057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98234	-22.64038	0.34195
y	-8.87656	8.77817	-0.09839
z	-14.69585	14.67201	-0.02384
μ [Debye]			0.90647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33168512	Eh
Final Single Point Energy	-1686.36435518
Nuclear Repulsion	2855.59206125	Eh
Dispersion correction	-0.032670057	Eh

Report data

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