valifenalate_CONF225_gas

Title:	valifenalate_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398631
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_CONF225_gas
Cl	-6.000303	1.207898	-0.512600
O	1.929096	-2.393537	0.011967
O	3.449904	2.062200	-0.939757
O	-0.494629	0.303076	3.865816
O	1.457738	1.553815	-1.869414
O	-1.335443	-1.659172	3.211638
N	0.271621	-1.014172	-0.670216
N	3.081000	-0.014701	-1.598803
C	2.272561	-1.141799	-2.021352
C	3.133677	-2.253814	-2.618338
C	-0.552815	-1.140588	0.516441
C	1.473620	-1.609819	-0.797813
C	3.980015	-1.729618	-3.774272
C	2.251494	-3.406219	-3.088474
C	0.100961	-0.445645	1.719235
C	-1.919019	-0.560485	0.239084
C	2.564812	1.232750	-1.494103
C	-2.054918	0.734839	-0.255326
C	-3.068982	-1.292578	0.503622
C	-0.668665	-0.685124	2.990879
C	-3.304526	1.283010	-0.492459
C	-4.326840	-0.755737	0.277991
C	3.038403	3.416528	-0.690133
C	-4.436281	0.530789	-0.222327
C	4.308538	4.238822	-0.612817
C	2.221664	3.490377	0.587600
C	-1.141395	0.160324	5.123826
H	1.594916	-0.782191	-2.800804
H	3.794562	-2.633609	-1.832080
H	-0.654554	-2.201920	0.749615
H	0.024308	-0.309341	-1.346305
H	4.660972	-0.935038	-3.471996
H	3.350638	-1.334666	-4.574940
H	4.582087	-2.533971	-4.197931
H	2.860552	-4.194624	-3.531454
H	1.544596	-3.073878	-3.852370
H	1.686753	-3.854332	-2.272442
H	3.938350	-0.213708	-1.107809
H	1.105182	-0.854623	1.865437
H	0.215855	0.624127	1.533863
H	-1.179526	1.340222	-0.467284
H	-2.985530	-2.294595	0.902728
H	-3.396420	2.287396	-0.881501
H	-5.214362	-1.335354	0.490328
H	2.431475	3.763221	-1.529917
H	4.941477	3.920780	0.216677
H	4.058912	5.288509	-0.458880
H	4.886418	4.164998	-1.533709
H	1.939459	4.523907	0.790278
H	1.302396	2.910890	0.511443
H	2.793847	3.126025	1.442023
H	-0.894016	1.053542	5.691029
H	-2.223469	0.088743	5.012458
H	-0.787976	-0.720408	5.660916

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	1.728843
O2	C12	1.215490
O3	C23	1.437306
O3	C17	1.333670
O4	C27	1.421715
O4	C20	1.331294
O5	C17	1.212252
O6	C20	1.200873
N7	C12	1.347545
N7	H31	1.007495
N7	C11	1.450459
N8	H38	1.007833
N8	C17	1.354085
N8	C9	1.449990
C9	C12	1.534404
C9	C10	1.527904
C9	H28	1.093648
C10	C14	1.525553
C10	H29	1.095087
C10	C13	1.525534
C11	H30	1.091397
C11	C16	1.509954
C11	C15	1.535279
C13	H32	1.089234
C13	H34	1.090395
C13	H33	1.092324
C14	H37	1.088874
C14	H36	1.092562
C14	H35	1.090305
C15	C20	1.505574
C15	H39	1.094120
C15	H40	1.091776
C16	C19	1.388652
C16	C18	1.393117
C18	H41	1.085231
C18	C21	1.385007
C19	C22	1.386115
C19	H42	1.081798
C21	C24	1.385524
C21	H43	1.081013
C22	H44	1.081082
C22	C24	1.384718
C23	C25	1.515054
C23	H45	1.092609
C23	C26	1.518261
C25	H47	1.089886
C25	H46	1.090790
C25	H48	1.089696
C26	H51	1.090956
C26	H49	1.090368
C26	H50	1.089339
C27	H52	1.086625
C27	H53	1.090143
C27	H54	1.090440

Total SCF energy

	Value	Units
Total Energy	-1686.33466187	Eh
Nuclear Repulsion	2753.36692031	Eh
Electronic Energy	-4439.70158218	Eh
One Electron Energy	-7782.05286786	Eh
Two Electron Energy	3342.35128568	Eh
Potential Energy	-3366.72945379	Eh
Kinetic Energy	1680.39479192	Eh
Virial Ratio	2.00353481
Dispersion correction	-0.028901779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.66962	-39.60441	1.06521
y	1.84377	-0.75384	1.08993
z	-5.29040	5.37099	0.08059
μ [Debye]			3.87915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33466187	Eh
Final Single Point Energy	-1686.36356365
Nuclear Repulsion	2753.36692031	Eh
Dispersion correction	-0.028901779	Eh

Report data

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