valifenalate_CONF183_water

Title:	valifenalate_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398550
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_CONF183_water
Cl	-6.137443	-1.071115	-0.990051
O	0.839123	-1.125313	-1.254577
O	4.735327	0.878881	-2.322408
O	-2.370192	-1.340334	4.044618
O	4.430399	1.714849	-0.247090
O	-0.953027	0.261481	3.414596
N	0.353575	-0.539296	0.868589
N	2.711931	0.834591	-1.450791
C	1.693826	0.978691	-0.443618
C	0.725964	2.152228	-0.716628
C	-0.524311	-1.659453	1.117779
C	0.928089	-0.333295	-0.323084
C	-0.088046	1.967697	-1.991526
C	1.484928	3.473269	-0.742544
C	-0.605232	-1.973610	2.618351
C	-1.912813	-1.474493	0.540067
C	3.993198	1.190302	-1.257626
C	-2.461429	-0.219388	0.304829
C	-2.690117	-2.601610	0.290669
C	-1.311145	-0.895787	3.393543
C	-3.760495	-0.087889	-0.168155
C	-3.987997	-2.488741	-0.179260
C	6.138143	1.221816	-2.315773
C	-4.513816	-1.225260	-0.402825
C	6.322700	2.672509	-2.712503
C	6.809042	0.267994	-3.279539
C	-3.115751	-0.398340	4.821192
H	2.189351	1.177411	0.508514
H	0.033873	2.181134	0.131555
H	-0.078417	-2.540697	0.653330
H	0.413036	0.187182	1.568166
H	-0.737519	1.092179	-1.955222
H	0.552877	1.876699	-2.871085
H	-0.730382	2.834601	-2.151115
H	2.055676	3.631299	0.173564
H	0.787177	4.305571	-0.843648
H	2.175738	3.525655	-1.586066
H	2.456565	0.397035	-2.323562
H	-1.109585	-2.930106	2.742442
H	0.404840	-2.082235	3.021217
H	-1.882921	0.678966	0.480476
H	-2.277622	-3.588718	0.463648
H	-4.173340	0.895450	-0.348243
H	-4.577221	-3.375118	-0.371032
H	6.539861	1.056559	-1.313961
H	5.939730	2.856962	-3.717422
H	7.384333	2.920782	-2.708699
H	5.825101	3.353457	-2.022207
H	7.881494	0.460294	-3.291756
H	6.662626	-0.770431	-2.981140
H	6.435199	0.394072	-4.296903
H	-3.936314	-0.958097	5.259015
H	-2.507063	0.029878	5.616349
H	-3.516682	0.399474	4.197606

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	1.733424
O2	C12	1.225923
O3	C17	1.334728
O3	C23	1.444140
O4	C20	1.320266
O4	C27	1.430482
O5	C17	1.219622
O6	C20	1.211594
N7	C11	1.444829
N7	C12	1.338875
N7	H31	1.010304
N8	C17	1.343685
N8	C9	1.439340
N8	H38	1.009156
C9	H28	1.091600
C9	C12	1.523873
C9	C10	1.545471
C10	C14	1.523761
C10	H29	1.095098
C10	C13	1.523820
C11	C16	1.515222
C11	C15	1.535239
C11	H30	1.091387
C13	H34	1.090682
C13	H32	1.090718
C13	H33	1.092102
C14	H37	1.091555
C14	H35	1.090862
C14	H36	1.090782
C15	H40	1.092861
C15	C20	1.503642
C15	H39	1.088419
C16	C19	1.391687
C16	C18	1.389822
C18	H41	1.082850
C18	C21	1.388733
C19	C22	1.384942
C19	H42	1.083723
C21	H43	1.081586
C21	C24	1.384260
C22	C24	1.386669
C22	H44	1.081492
C23	C25	1.515245
C23	C26	1.512854
C23	H45	1.091932
C25	H47	1.090284
C25	H46	1.091124
C25	H48	1.089864
C26	H50	1.090324
C26	H49	1.089625
C26	H51	1.091185
C27	H53	1.089103
C27	H54	1.089088
C27	H52	1.085514

Solvation input


CPCM Dielectric	-0.05410334Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35920582	Eh
Nuclear Repulsion	2710.78731040	Eh
Electronic Energy	-4397.14651621	Eh
One Electron Energy	-7697.51475436	Eh
Two Electron Energy	3300.36823815	Eh
Potential Energy	-3366.67691339	Eh
Kinetic Energy	1680.31770758	Eh
Virial Ratio	2.00359545
Dispersion correction	-0.029412002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.43689	-39.00673	-0.56984
y	18.50061	-18.96847	-0.46786
z	-5.46044	6.87761	1.41716
μ [Debye]			4.06049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35920582	Eh
Final Single Point Energy	-1686.38861782
CPCM Dielectric	-0.05410334	Eh
Nuclear Repulsion	2710.7873104	Eh
Dispersion correction	-0.029412002	Eh

Report data

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