valifenalate_CONF197_water

Title:	valifenalate_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398548
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_CONF197_water
Cl	-5.868664	-1.462205	-1.323631
O	0.945037	-1.285894	-0.958616
O	4.858661	0.727784	-2.153540
O	-2.705316	-0.775169	3.963963
O	4.417005	1.821336	-0.226545
O	-1.275714	0.782814	3.255036
N	0.382359	-0.416653	1.043973
N	2.808202	0.668697	-1.350475
C	1.724813	0.933780	-0.440076
C	0.737914	2.002915	-0.960309
C	-0.499539	-1.503317	1.406423
C	0.990559	-0.366897	-0.148427
C	0.025668	1.585771	-2.241998
C	1.448049	3.337633	-1.142959
C	-0.734045	-1.532402	2.922731
C	-1.822104	-1.469644	0.667695
C	4.054694	1.136457	-1.168090
C	-2.378603	-0.283816	0.202120
C	-2.536541	-2.652724	0.506662
C	-1.580896	-0.381325	3.392329
C	-3.623005	-0.274757	-0.412201
C	-3.780783	-2.661723	-0.102620
C	6.242231	1.139208	-2.142266
C	-4.314164	-1.465471	-0.556968
C	6.380800	2.517128	-2.758246
C	7.003548	0.082297	-2.912742
C	-3.598739	0.236619	4.436604
H	2.153965	1.308098	0.490501
H	-0.016082	2.130468	-0.176613
H	0.003611	-2.440788	1.161454
H	0.402549	0.403289	1.634000
H	-0.612594	2.396892	-2.594176
H	-0.613964	0.713574	-2.103983
H	0.731476	1.361585	-3.044560
H	1.955822	3.653813	-0.230817
H	0.727573	4.113277	-1.404689
H	2.186490	3.297269	-1.945670
H	2.608648	0.128993	-2.179304
H	-1.201073	-2.481374	3.179521
H	0.227212	-1.488466	3.440645
H	-1.847414	0.653902	0.305536
H	-2.116301	-3.586882	0.860211
H	-4.043164	0.654592	-0.771837
H	-4.322373	-3.589903	-0.224316
H	6.600338	1.156426	-1.110918
H	5.821162	3.271522	-2.205209
H	6.037787	2.521775	-3.794118
H	7.429255	2.815906	-2.752063
H	6.667692	0.019751	-3.949000
H	8.063810	0.333131	-2.920640
H	6.899100	-0.900956	-2.453451
H	-4.435708	-0.291736	4.883402
H	-3.126076	0.864718	5.190926
H	-3.960275	0.857350	3.617227

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	1.733278
O2	C12	1.225983
O3	C23	1.443490
O3	C17	1.335847
O4	C20	1.321438
O4	C27	1.430143
O5	C17	1.219359
O6	C20	1.211282
N7	C12	1.339478
N7	H31	1.010368
N7	C11	1.445667
N8	C9	1.439732
N8	C17	1.343803
N8	H38	1.008989
C9	C12	1.521824
C9	C10	1.545206
C9	H28	1.090990
C10	C14	1.522867
C10	H29	1.094970
C10	C13	1.524477
C11	H30	1.091797
C11	C15	1.534610
C11	C16	1.515266
C13	H32	1.090562
C13	H33	1.090369
C13	H34	1.092030
C14	H36	1.090510
C14	H35	1.090782
C14	H37	1.091453
C15	C20	1.504213
C15	H39	1.088395
C15	H40	1.092786
C16	C19	1.391413
C16	C18	1.390194
C18	H41	1.082669
C18	C21	1.387807
C19	H42	1.083628
C19	C22	1.385440
C21	H43	1.081463
C21	C24	1.384362
C22	C24	1.386343
C22	H44	1.081503
C23	H45	1.091886
C23	C26	1.513373
C23	C25	1.515683
C25	H47	1.091197
C25	H48	1.090213
C25	H46	1.090025
C26	H51	1.090250
C26	H50	1.089558
C26	H49	1.091120
C27	H53	1.089459
C27	H54	1.089676
C27	H52	1.085958

Solvation input


CPCM Dielectric	-0.05494232Eh
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	-1686.35904298	Eh
Nuclear Repulsion	2718.87496883	Eh
Electronic Energy	-4405.23401181	Eh
One Electron Energy	-7713.73558732	Eh
Two Electron Energy	3308.50157551	Eh
Potential Energy	-3366.67832849	Eh
Kinetic Energy	1680.31928551	Eh
Virial Ratio	2.00359441
Dispersion correction	-0.029795197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.38003	-38.01398	-0.63396
y	19.07950	-19.31386	-0.23436
z	-5.75242	7.15974	1.40732
μ [Debye]			3.96827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35904298	Eh
Final Single Point Energy	-1686.38883817
CPCM Dielectric	-0.05494232	Eh
Nuclear Repulsion	2718.87496883	Eh
Dispersion correction	-0.029795197	Eh

Report data

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