valifenalate_CONF503_water

Title:	valifenalate_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398543
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_CONF503_water
Cl	-4.989426	2.686875	0.563569
O	0.564241	-2.921552	-1.980511
O	2.187981	2.227158	-1.310206
O	-0.286058	-2.346674	3.718262
O	1.170937	0.986393	-2.903845
O	0.312487	-0.618932	2.441134
N	0.295759	-1.290653	-0.433365
N	2.506025	0.041142	-1.335102
C	2.314967	-1.309822	-1.799377
C	3.443922	-2.237595	-1.311219
C	-0.942405	-1.773515	0.136438
C	0.962111	-1.907545	-1.413192
C	3.458964	-2.431404	0.202163
C	4.798379	-1.759143	-1.819087
C	-0.689109	-2.560271	1.420762
C	-1.943175	-0.641569	0.280841
C	1.893310	1.085787	-1.926970
C	-2.907363	-0.638036	1.285354
C	-1.952031	0.403738	-0.639227
C	-0.171099	-1.721768	2.556527
C	-3.847040	0.378295	1.379102
C	-2.882328	1.427765	-0.559341
C	1.587734	3.457623	-1.776415
C	-3.825633	1.407563	0.453862
C	2.457631	4.572255	-1.237339
C	0.153790	3.564292	-1.296961
C	0.191293	-1.669671	4.883921
H	2.343307	-1.315856	-2.892157
H	3.240179	-3.207123	-1.772083
H	-1.361082	-2.486109	-0.577710
H	0.728292	-0.495673	0.013737
H	4.268845	-3.107054	0.478895
H	2.533664	-2.871623	0.577620
H	3.627110	-1.496842	0.742296
H	5.565015	-2.503755	-1.602960
H	5.108884	-0.827240	-1.343731
H	4.787209	-1.598369	-2.898354
H	3.102398	0.213528	-0.538434
H	-1.587116	-3.095793	1.731213
H	0.054280	-3.335753	1.211225
H	-2.952417	-1.431377	2.019783
H	-1.223424	0.433102	-1.438840
H	-4.583158	0.361103	2.171247
H	-2.864574	2.231611	-1.282920
H	1.618313	3.473737	-2.868336
H	2.454566	4.591500	-0.146258
H	2.076369	5.530530	-1.588854
H	3.488164	4.479726	-1.580938
H	-0.487631	2.806083	-1.742925
H	0.093604	3.476920	-0.210985
H	-0.250582	4.537423	-1.576959
H	-0.328285	-0.723922	5.035741
H	-0.019561	-2.330739	5.719424
H	1.264886	-1.491062	4.828608

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	1.732942
O2	C12	1.228154
O3	C17	1.330397
O3	C23	1.446268
O4	C20	1.324142
O4	C27	1.430020
O5	C17	1.219011
O6	C20	1.209718
N7	C11	1.445988
N7	C12	1.335905
N7	H31	1.009444
N8	H38	1.009979
N8	C17	1.347965
N8	C9	1.441235
C9	C12	1.528604
C9	H28	1.093164
C9	C10	1.540649
C10	C13	1.525816
C10	H29	1.092653
C10	C14	1.523614
C11	C15	1.527296
C11	C16	1.517793
C11	H30	1.092286
C13	H34	1.092439
C13	H32	1.090409
C13	H33	1.091302
C14	H36	1.091247
C14	H37	1.091233
C14	H35	1.090362
C15	H39	1.090679
C15	H40	1.094489
C15	C20	1.503790
C16	C18	1.392378
C16	C19	1.392577
C18	C21	1.387339
C18	H41	1.082038
C19	C22	1.385809
C19	H42	1.082179
C21	C24	1.384168
C21	H43	1.081508
C22	C24	1.384490
C22	H44	1.081689
C23	H45	1.092468
C23	C25	1.513185
C23	C26	1.515734
C25	H46	1.091255
C25	H47	1.089594
C25	H48	1.090239
C26	H49	1.088662
C26	H51	1.090367
C26	H50	1.091146
C27	H53	1.086064
C27	H52	1.089703
C27	H54	1.089753

Solvation input


CPCM Dielectric	-0.05722213Eh
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	-1686.35786949	Eh
Nuclear Repulsion	2826.54384199	Eh
Electronic Energy	-4512.90171148	Eh
One Electron Energy	-7928.79997503	Eh
Two Electron Energy	3415.89826356	Eh
Potential Energy	-3366.65775672	Eh
Kinetic Energy	1680.29988724	Eh
Virial Ratio	2.00360530
Dispersion correction	-0.031511449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.67258	-35.09263	1.57994
y	-4.21883	4.29942	0.08059
z	0.82190	2.15434	2.97624
μ [Debye]			8.56729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35786949	Eh
Final Single Point Energy	-1686.38938093
CPCM Dielectric	-0.05722213	Eh
Nuclear Repulsion	2826.54384199	Eh
Dispersion correction	-0.031511449	Eh

Report data

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