valifenalate_CONF70_gas

Title:	valifenalate_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398593
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_CONF70_gas
Cl	-5.917829	1.625692	-0.040523
O	1.315826	-3.228178	-0.338476
O	3.023304	1.630014	-0.332208
O	-0.667512	0.269077	3.155161
O	1.204499	1.182232	-1.589564
O	1.009573	0.316803	1.684485
N	0.038908	-1.390314	-0.626780
N	2.801138	-0.388948	-1.188642
C	2.119997	-1.489040	-1.840352
C	3.116034	-2.477252	-2.460752
C	-0.928764	-1.722636	0.388352
C	1.132399	-2.146095	-0.860651
C	4.212277	-2.943778	-1.505520
C	3.731011	-1.874921	-3.720156
C	-0.358116	-1.647967	1.824883
C	-2.163462	-0.862811	0.252076
C	2.248940	0.841478	-1.068679
C	-2.094319	0.504410	-0.004853
C	-3.416970	-1.436291	0.428010
C	0.086179	-0.261728	2.196935
C	-3.244597	1.272141	-0.092901
C	-4.575576	-0.681280	0.349393
C	2.523494	2.921380	0.045052
C	-4.481150	0.674474	0.083853
C	2.862636	3.944737	-1.022827
C	3.151355	3.241860	1.386369
C	-0.368174	1.600306	3.548461
H	1.533045	-1.056815	-2.655770
H	2.533543	-3.356059	-2.750847
H	-1.221841	-2.766022	0.244674
H	-0.003842	-0.482977	-1.068400
H	4.796772	-3.735640	-1.974756
H	3.809367	-3.341213	-0.576916
H	4.918281	-2.142020	-1.273774
H	2.971372	-1.630932	-4.464558
H	4.430236	-2.572908	-4.182041
H	4.280430	-0.959378	-3.494704
H	3.538203	-0.618308	-0.541611
H	-1.119985	-2.006071	2.517172
H	0.497962	-2.321384	1.888836
H	-1.141969	1.000686	-0.152049
H	-3.497248	-2.498971	0.623330
H	-3.176748	2.329927	-0.305908
H	-5.542593	-1.145995	0.482328
H	1.439151	2.860808	0.161322
H	2.389545	3.700367	-1.972756
H	3.940952	4.009595	-1.175875
H	2.509181	4.931176	-0.720384
H	4.238940	3.292094	1.316858
H	2.796249	4.209889	1.740780
H	2.884695	2.489182	2.127227
H	-1.079256	1.848650	4.331257
H	0.646663	1.689646	3.937313
H	-0.487212	2.298164	2.718654

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	1.727522
O2	C12	1.215408
O3	C23	1.435187
O3	C17	1.328088
O4	C20	1.329662
O4	C27	1.420021
O5	C17	1.215850
O6	C20	1.204143
N7	C11	1.441291
N7	H31	1.010008
N7	C12	1.349675
N8	C17	1.353980
N8	C9	1.448752
N8	H38	1.007234
C9	C10	1.534128
C9	H28	1.093726
C9	C12	1.538468
C10	C13	1.527044
C10	C14	1.525483
C10	H29	1.093505
C11	C15	1.547526
C11	C16	1.510745
C11	H30	1.093248
C13	H34	1.093144
C13	H32	1.090350
C13	H33	1.087472
C14	H37	1.091288
C14	H36	1.090614
C14	H35	1.091200
C15	C20	1.502491
C15	H39	1.089930
C15	H40	1.091077
C16	C19	1.389645
C16	C18	1.392870
C18	H41	1.083941
C18	C21	1.385750
C19	H42	1.083459
C19	C22	1.385132
C21	C24	1.384742
C21	H43	1.081151
C22	H44	1.081089
C22	C24	1.384737
C23	H45	1.092240
C23	C26	1.515272
C23	C25	1.517446
C25	H47	1.091053
C25	H46	1.088989
C25	H48	1.090626
C26	H51	1.089267
C26	H49	1.090961
C26	H50	1.090315
C27	H53	1.090450
C27	H52	1.086316
C27	H54	1.090759

Total SCF energy

	Value	Units
Total Energy	-1686.33319882	Eh
Nuclear Repulsion	2850.69116934	Eh
Electronic Energy	-4537.02436816	Eh
One Electron Energy	-7977.06804666	Eh
Two Electron Energy	3440.04367850	Eh
Potential Energy	-3366.71693552	Eh
Kinetic Energy	1680.38373670	Eh
Virial Ratio	2.00354054
Dispersion correction	-0.032067046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.40799	-42.16810	0.23990
y	1.04740	-0.51834	0.52907
z	-3.86402	4.62301	0.75899
μ [Debye]			2.42941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33319882	Eh
Final Single Point Energy	-1686.36526587
Nuclear Repulsion	2850.69116934	Eh
Dispersion correction	-0.032067046	Eh

Report data

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