valifenalate_CONF53_water

Title:	valifenalate_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398540
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_CONF53_water
Cl	-6.917681	-0.491207	-1.012160
O	0.945954	-2.426846	0.317447
O	3.696830	1.582425	0.182283
O	0.941524	-0.453713	2.675036
O	1.804279	1.774964	-1.032382
O	1.089478	1.748706	2.362980
N	-0.230036	-0.577219	-0.265357
N	2.838989	-0.228194	-0.745298
C	1.840555	-1.025937	-1.429981
C	2.463869	-2.235812	-2.127690
C	-1.182949	-0.585369	0.828463
C	0.798282	-1.432346	-0.383223
C	3.587447	-1.813391	-3.065941
C	1.391178	-2.993157	-2.903004
C	-0.939392	0.615700	1.751789
C	-2.610726	-0.570454	0.332952
C	2.704891	1.099896	-0.562123
C	-3.530769	-1.477705	0.843592
C	-3.046433	0.366836	-0.599919
C	0.467465	0.714329	2.281307
C	-4.857930	-1.460902	0.438813
C	-4.366583	0.395107	-1.020323
C	3.736748	3.000655	0.462274
C	-5.263681	-0.522105	-0.494119
C	4.396795	3.737178	-0.685460
C	4.492748	3.151408	1.763472
C	2.287322	-0.512124	3.152554
H	1.376022	-0.399408	-2.194915
H	2.882295	-2.900545	-1.365384
H	-1.031330	-1.508376	1.385156
H	-0.217000	0.246173	-0.851351
H	3.969880	-2.680333	-3.606294
H	4.428333	-1.366946	-2.536382
H	3.235145	-1.092329	-3.807091
H	0.956982	-2.362310	-3.681773
H	0.578045	-3.347206	-2.268634
H	1.822264	-3.867864	-3.390860
H	3.552431	-0.719347	-0.223841
H	-1.169747	1.546796	1.232226
H	-1.618881	0.550048	2.606865
H	-3.213507	-2.214307	1.571522
H	-2.360586	1.096983	-1.013356
H	-5.559431	-2.175239	0.847591
H	-4.688726	1.127808	-1.747633
H	2.717180	3.366335	0.597348
H	4.429554	4.803870	-0.462397
H	3.848619	3.614392	-1.619512
H	5.421899	3.395601	-0.837346
H	4.002898	2.609272	2.573279
H	5.520310	2.795276	1.676172
H	4.527246	4.204291	2.042310
H	2.408690	0.066399	4.068380
H	2.482086	-1.560093	3.361205
H	2.991987	-0.158055	2.400393

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	1.733504
O2	C12	1.225470
O3	C23	1.446155
O3	C17	1.330758
O4	C20	1.320635
O4	C27	1.429198
O5	C17	1.219821
O6	C20	1.209755
N7	C12	1.342599
N7	C11	1.450707
N7	H31	1.010709
N8	C9	1.449847
N8	H38	1.011013
N8	C17	1.347352
C9	C10	1.529417
C9	C12	1.532059
C9	H28	1.092453
C10	C13	1.523543
C10	H29	1.094560
C10	C14	1.524910
C11	C16	1.511390
C11	H30	1.088502
C11	C15	1.534411
C13	H33	1.089420
C13	H32	1.090791
C13	H34	1.092406
C14	H35	1.092234
C14	H36	1.090395
C14	H37	1.090390
C15	C20	1.506441
C15	H39	1.090848
C15	H40	1.094153
C16	C18	1.389366
C16	C19	1.392337
C18	H41	1.083107
C18	C21	1.387618
C19	H42	1.083712
C19	C22	1.385761
C21	C24	1.384318
C21	H43	1.081425
C22	C24	1.386706
C22	H44	1.081484
C23	C26	1.512408
C23	H45	1.091552
C23	C25	1.515065
C25	H46	1.090258
C25	H48	1.091138
C25	H47	1.089966
C26	H51	1.089726
C26	H50	1.091025
C26	H49	1.090712
C27	H52	1.090026
C27	H53	1.086143
C27	H54	1.089800

Solvation input


CPCM Dielectric	-0.05508164Eh
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	-1686.35806267	Eh
Nuclear Repulsion	2803.99373427	Eh
Electronic Energy	-4490.35179693	Eh
One Electron Energy	-7884.10002943	Eh
Two Electron Energy	3393.74823250	Eh
Potential Energy	-3366.65708952	Eh
Kinetic Energy	1680.29902685	Eh
Virial Ratio	2.00360593
Dispersion correction	-0.031671373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.34516	-47.26745	1.07771
y	4.08722	-4.06219	0.02503
z	-3.48483	3.65668	0.17185
μ [Debye]			2.77467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35806267	Eh
Final Single Point Energy	-1686.38973404
CPCM Dielectric	-0.05508164	Eh
Nuclear Repulsion	2803.99373427	Eh
Dispersion correction	-0.031671373	Eh

Report data

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