valifenalate_CONF157_gas

Title:	valifenalate_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398652
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_CONF157_gas
Cl	-5.671468	1.044652	-0.315176
O	0.045675	-2.439054	-2.032278
O	2.951245	1.991073	-0.496937
O	-0.909666	-0.061931	3.492367
O	1.090031	1.530880	-1.693968
O	0.929951	0.217339	2.264813
N	0.628665	-1.465558	-0.081969
N	2.638567	-0.065235	-1.239759
C	2.033738	-1.105110	-2.043973
C	3.097186	-2.177435	-2.363299
C	-0.519047	-1.930111	0.651267
C	0.794317	-1.728532	-1.395178
C	2.694149	-3.072753	-3.528966
C	3.476476	-3.013392	-1.142666
C	-0.217156	-1.884673	2.161156
C	-1.797711	-1.169576	0.352043
C	2.134386	1.194768	-1.188534
C	-3.017406	-1.744441	0.694300
C	-1.796592	0.097963	-0.212920
C	0.010753	-0.470787	2.636024
C	-4.210686	-1.073340	0.495459
C	-2.985450	0.783171	-0.420761
C	2.539930	3.347800	-0.263757
C	-4.185660	0.196358	-0.060225
C	3.807600	4.121461	0.040382
C	1.537455	3.416547	0.874353
C	-0.821780	1.287035	3.938694
H	1.688874	-0.671415	-2.987031
H	3.984239	-1.617073	-2.682532
H	-0.685465	-2.978864	0.388912
H	1.248610	-0.811244	0.369224
H	3.520123	-3.735201	-3.790682
H	2.448368	-2.485636	-4.414079
H	1.828987	-3.687539	-3.291274
H	4.311026	-3.672670	-1.382394
H	2.646801	-3.644213	-0.820993
H	3.782567	-2.410587	-0.285109
H	3.560089	-0.216431	-0.863798
H	-1.040877	-2.343655	2.705356
H	0.685439	-2.467590	2.361682
H	-3.044332	-2.742781	1.116695
H	-0.871365	0.562388	-0.526270
H	-5.151866	-1.534642	0.760597
H	-2.971434	1.765401	-0.872491
H	2.082372	3.740064	-1.175632
H	4.523230	4.054490	-0.778752
H	4.288068	3.753640	0.947901
H	3.570971	5.174419	0.190790
H	1.951239	2.990162	1.788208
H	1.278383	4.457644	1.069782
H	0.618230	2.885016	0.635248
H	-0.897290	1.984550	3.104433
H	-1.662125	1.433341	4.610875
H	0.110684	1.473751	4.471475

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	1.729806
O2	C12	1.212931
O3	C23	1.436754
O3	C17	1.334041
O4	C20	1.321990
O4	C27	1.423601
O5	C17	1.207937
O6	C20	1.206748
N7	C11	1.438988
N7	C12	1.349486
N7	H31	1.007985
N8	H38	1.006683
N8	C17	1.358098
N8	C9	1.447038
C9	C10	1.543623
C9	H28	1.093792
C9	C12	1.531586
C10	C14	1.527295
C10	C13	1.524078
C10	H29	1.096712
C11	C15	1.540444
C11	C16	1.517541
C11	H30	1.093804
C13	H32	1.090672
C13	H33	1.090202
C13	H34	1.087642
C14	H37	1.092003
C14	H35	1.090225
C14	H36	1.090765
C15	C20	1.508813
C15	H39	1.088731
C15	H40	1.093014
C16	C18	1.391138
C16	C19	1.387746
C18	H41	1.084355
C18	C21	1.383413
C19	H42	1.081630
C19	C22	1.387837
C21	H43	1.081165
C21	C24	1.386198
C22	H44	1.081218
C22	C24	1.383777
C23	C25	1.515928
C23	H45	1.093045
C23	C26	1.518215
C25	H48	1.089650
C25	H47	1.090749
C25	H46	1.089767
C26	H49	1.090024
C26	H50	1.090502
C26	H51	1.088426
C27	H54	1.090049
C27	H53	1.086008
C27	H52	1.090055

Total SCF energy

	Value	Units
Total Energy	-1686.33324078	Eh
Nuclear Repulsion	2857.53100150	Eh
Electronic Energy	-4543.86424228	Eh
One Electron Energy	-7990.88486721	Eh
Two Electron Energy	3447.02062492	Eh
Potential Energy	-3366.72223179	Eh
Kinetic Energy	1680.38899100	Eh
Virial Ratio	2.00353742
Dispersion correction	-0.032189364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.13458	-37.57615	1.55843
y	-0.61231	0.74862	0.13632
z	1.88229	-0.12875	1.75354
μ [Debye]			5.97305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33324078	Eh
Final Single Point Energy	-1686.36543015
Nuclear Repulsion	2857.5310015	Eh
Dispersion correction	-0.032189364	Eh

Report data

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