valifenalate_CONF42_gas

Title:	valifenalate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398611
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_CONF42_gas
Cl	-5.982339	1.382872	-0.216244
O	1.535081	-3.078607	-0.089399
O	3.174201	1.633193	-0.107813
O	-0.822900	0.436474	3.057142
O	1.377371	1.255424	-1.421130
O	0.979804	0.446977	1.741972
N	0.105859	-1.393654	-0.563959
N	2.927501	-0.359560	-1.017034
C	2.228428	-1.419232	-1.714092
C	3.200116	-2.417670	-2.344103
C	-0.864348	-1.720189	0.452376
C	1.260807	-2.074539	-0.716713
C	4.207681	-1.703507	-3.240349
C	2.437342	-3.466648	-3.147823
C	-0.333460	-1.551013	1.896991
C	-2.132216	-0.925143	0.249078
C	2.397642	0.880804	-0.879634
C	-3.362967	-1.544029	0.429829
C	-2.115502	0.430599	-0.069483
C	0.032363	-0.128886	2.210616
C	-4.550492	-0.843833	0.296932
C	-3.295269	1.143258	-0.212913
C	2.708370	2.936150	0.270727
C	-4.508653	0.501339	-0.028638
C	3.115170	3.957513	-0.774925
C	3.308885	3.219044	1.632774
C	-0.609950	1.805194	3.369429
H	1.657074	-0.949537	-2.519796
H	3.737213	-2.931644	-1.540171
H	-1.106824	-2.781948	0.354948
H	0.017966	-0.518708	-1.058257
H	4.812197	-0.977331	-2.698755
H	3.703791	-1.171065	-4.050310
H	4.887285	-2.424426	-3.696202
H	1.753548	-4.045735	-2.530212
H	3.131103	-4.169112	-3.610511
H	1.863056	-3.001055	-3.952539
H	3.647373	-0.629350	-0.365421
H	-1.099255	-1.911526	2.583796
H	0.550439	-2.178363	2.013836
H	-3.401426	-2.598822	0.674248
H	-1.180897	0.960929	-0.216994
H	-5.499373	-1.342861	0.435751
H	-3.268161	2.192676	-0.471353
H	1.620076	2.912133	0.355281
H	2.659794	3.740406	-1.739940
H	4.198842	3.982920	-0.897917
H	2.790960	4.953535	-0.471236
H	2.994421	2.468787	2.357031
H	4.399019	3.229866	1.594488
H	2.979516	4.195346	1.989113
H	-1.391663	2.077429	4.072244
H	0.365256	1.970109	3.827941
H	-0.689065	2.433550	2.481737

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	1.727439
O2	C12	1.215278
O3	C23	1.434569
O3	C17	1.328473
O4	C20	1.329554
O4	C27	1.419953
O5	C17	1.214294
O6	C20	1.203698
N7	H31	1.008755
N7	C12	1.349386
N7	C11	1.442520
N8	C17	1.355777
N8	C9	1.448274
N8	H38	1.007771
C9	C10	1.529042
C9	H28	1.093717
C9	C12	1.536386
C10	H29	1.094965
C10	C14	1.525826
C10	C13	1.525933
C11	C15	1.548346
C11	C16	1.510271
C11	H30	1.093444
C13	H32	1.089080
C13	H33	1.092445
C13	H34	1.090591
C14	H37	1.092771
C14	H36	1.090339
C14	H35	1.088283
C15	C20	1.501543
C15	H40	1.090183
C15	H39	1.090006
C16	C18	1.389402
C16	C19	1.392766
C18	H41	1.083424
C18	C21	1.384974
C19	H42	1.084664
C19	C22	1.385751
C21	H43	1.081053
C21	C24	1.384642
C22	C24	1.385034
C22	H44	1.081112
C23	H45	1.091838
C23	C26	1.515196
C23	C25	1.517253
C25	H47	1.090925
C25	H46	1.088925
C25	H48	1.090596
C26	H49	1.089184
C26	H50	1.090860
C26	H51	1.090242
C27	H53	1.090164
C27	H52	1.085880
C27	H54	1.090453

Total SCF energy

	Value	Units
Total Energy	-1686.33392201	Eh
Nuclear Repulsion	2846.79564529	Eh
Electronic Energy	-4533.12956730	Eh
One Electron Energy	-7969.31864892	Eh
Two Electron Energy	3436.18908162	Eh
Potential Energy	-3366.72549028	Eh
Kinetic Energy	1680.39156828	Eh
Virial Ratio	2.00353629
Dispersion correction	-0.032060284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.02704	-39.93906	0.08799
y	1.17395	-0.68618	0.48778
z	-5.47270	6.15195	0.67925
μ [Debye]			2.13730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33392201	Eh
Final Single Point Energy	-1686.36598229
Nuclear Repulsion	2846.79564529	Eh
Dispersion correction	-0.032060284	Eh

Report data

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