valifenalate_CONF467_gas

Title:	valifenalate_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398602
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_CONF467_gas
Cl	-6.277717	-0.139465	0.086467
O	0.450019	-0.492087	-1.698302
O	4.224935	1.715841	-2.854264
O	-1.699274	-3.000282	3.512382
O	4.458361	1.909708	-0.613620
O	-0.115369	-1.441028	3.335335
N	0.439999	-0.943983	0.506106
N	2.554379	1.104280	-1.548832
C	1.881319	0.844761	-0.305409
C	1.244024	2.130551	0.276887
C	-0.550295	-1.988029	0.388802
C	0.857261	-0.255630	-0.578290
C	0.877097	2.004366	1.750806
C	0.065335	2.620878	-0.554605
C	-0.411281	-2.999968	1.537877
C	-1.972101	-1.473286	0.291039
C	3.806854	1.606188	-1.586559
C	-2.417366	-0.388864	1.037619
C	-2.881892	-2.126639	-0.530447
C	-0.711033	-2.387970	2.883646
C	-3.737916	0.026581	0.977927
C	-4.206066	-1.726202	-0.601761
C	5.537565	2.241877	-3.087246
C	-4.628482	-0.649670	0.160697
C	5.524953	3.758778	-3.022647
C	5.961310	1.728630	-4.449287
C	-2.094608	-2.466226	4.772170
H	2.615520	0.479083	0.421126
H	2.042132	2.875429	0.217585
H	-0.335312	-2.534647	-0.532595
H	0.784780	-0.709510	1.423895
H	1.708218	1.619649	2.345120
H	0.016151	1.357232	1.917383
H	0.617672	2.982195	2.157228
H	-0.261541	3.602033	-0.208218
H	-0.793008	1.949310	-0.485670
H	0.327004	2.717473	-1.608211
H	2.098180	0.804142	-2.396610
H	-1.075209	-3.841456	1.346050
H	0.613534	-3.381452	1.553732
H	-1.732512	0.154270	1.674844
H	-2.552553	-2.959841	-1.140028
H	-4.070050	0.874868	1.560193
H	-4.900216	-2.240400	-1.251814
H	6.218377	1.855404	-2.324387
H	6.520929	4.148200	-3.236902
H	5.237668	4.113880	-2.034401
H	4.837431	4.176157	-3.760007
H	5.301733	2.097301	-5.236060
H	6.972641	2.066366	-4.675353
H	5.957191	0.639313	-4.482799
H	-2.453404	-1.442157	4.670661
H	-2.903144	-3.100395	5.123199
H	-1.276025	-2.483102	5.491191

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	1.727945
O2	C12	1.214983
O3	C17	1.339362
O3	C23	1.433175
O4	C27	1.424279
O4	C20	1.321687
O5	C17	1.209626
O6	C20	1.206457
N7	H31	1.008062
N7	C12	1.350501
N7	C11	1.443771
N8	C9	1.437519
N8	H38	1.008428
N8	C17	1.349825
C9	H28	1.095730
C9	C12	1.527750
C9	C10	1.548699
C10	H29	1.093314
C10	C13	1.524138
C10	C14	1.523518
C11	C16	1.515272
C11	H30	1.092695
C11	C15	1.537439
C13	H34	1.090243
C13	H32	1.091778
C13	H33	1.089843
C14	H35	1.090641
C14	H37	1.089902
C14	H36	1.092020
C15	H39	1.088899
C15	C20	1.508472
C15	H40	1.093630
C16	C18	1.389825
C16	C19	1.389039
C18	C21	1.385644
C18	H41	1.081700
C19	H42	1.083641
C19	C22	1.385234
C21	H43	1.081174
C21	C24	1.385023
C22	H44	1.081116
C22	C24	1.385171
C23	H45	1.093078
C23	C25	1.518328
C23	C26	1.515961
C25	H47	1.088697
C25	H48	1.091142
C25	H46	1.090653
C26	H51	1.089840
C26	H50	1.089937
C26	H49	1.090858
C27	H54	1.089658
C27	H53	1.085874
C27	H52	1.089842

Total SCF energy

	Value	Units
Total Energy	-1686.33480860	Eh
Nuclear Repulsion	2719.73147942	Eh
Electronic Energy	-4406.06628802	Eh
One Electron Energy	-7714.83148259	Eh
Two Electron Energy	3308.76519457	Eh
Potential Energy	-3366.73165670	Eh
Kinetic Energy	1680.39684810	Eh
Virial Ratio	2.00353367
Dispersion correction	-0.029849656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.72603	-37.07331	-0.34728
y	15.11089	-16.14576	-1.03488
z	-3.60618	4.45664	0.85045
μ [Debye]			3.51729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3348086	Eh
Final Single Point Energy	-1686.36465826
Nuclear Repulsion	2719.73147942	Eh
Dispersion correction	-0.029849656	Eh

Report data

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