valifenalate_CONF569_octanol

Title:	valifenalate_CONF569_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398558
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_CONF569_octanol
Cl	-6.201821	-2.361747	-0.962795
O	-0.820562	0.838615	-1.660022
O	4.037393	0.070614	0.454367
O	0.409839	3.258978	1.885728
O	2.722991	1.741475	-0.313822
O	1.016475	1.240397	2.613924
N	0.038071	-0.244785	0.125884
N	2.496456	-0.380398	-1.066188
C	1.370641	-0.075569	-1.913590
C	1.118223	-1.187052	-2.947474
C	-1.044577	0.032833	1.054950
C	0.092432	0.222779	-1.128044
C	0.679237	-2.508627	-2.325455
C	2.332029	-1.375579	-3.849915
C	-1.076313	1.506726	1.444772
C	-2.364138	-0.514593	0.546087
C	3.068580	0.575499	-0.303944
C	-3.483571	0.270338	0.303637
C	-2.459110	-1.886207	0.319717
C	0.234840	1.956726	2.035801
C	-4.668679	-0.290296	-0.154859
C	-3.628944	-2.462909	-0.143835
C	4.741809	0.945569	1.361450
C	-4.730347	-1.653839	-0.380134
C	5.894404	1.615660	0.641929
C	5.196272	0.081816	2.517524
C	1.567001	3.851522	2.475185
H	1.586184	0.839400	-2.472873
H	0.296117	-0.820425	-3.567937
H	-0.796893	-0.538527	1.951616
H	0.836361	-0.739422	0.490185
H	0.511910	-3.250501	-3.107549
H	-0.254797	-2.415239	-1.769755
H	1.429532	-2.926091	-1.649438
H	2.088314	-2.044908	-4.676136
H	3.178442	-1.814436	-3.317856
H	2.663124	-0.428755	-4.280604
H	2.843490	-1.326283	-1.007976
H	-1.341723	2.146123	0.603112
H	-1.843006	1.666487	2.210806
H	-3.456191	1.340305	0.460614
H	-1.603796	-2.524196	0.508237
H	-5.528026	0.340023	-0.340460
H	-3.679321	-3.530217	-0.312724
H	4.049666	1.702649	1.735657
H	6.434259	2.262312	1.334752
H	5.551773	2.237333	-0.185796
H	6.600154	0.879678	0.252470
H	5.715059	0.698995	3.251424
H	4.349529	-0.386732	3.020694
H	5.884757	-0.700524	2.192676
H	1.500459	4.914161	2.257051
H	1.584990	3.708480	3.555979
H	2.485134	3.455903	2.041643

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	1.733743
O2	C12	1.223034
O3	C17	1.329866
O3	C23	1.443796
O4	C20	1.322500
O4	C27	1.427442
O5	C17	1.216154
O6	C20	1.207604
N7	C12	1.339368
N7	C11	1.453397
N7	H31	1.007297
N8	H38	1.009217
N8	C17	1.349845
N8	C9	1.441690
C9	C10	1.538839
C9	H28	1.093812
C9	C12	1.529677
C10	C14	1.524227
C10	H29	1.093274
C10	C13	1.525181
C11	C15	1.524903
C11	H30	1.091700
C11	C16	1.516528
C13	H32	1.090892
C13	H33	1.090845
C13	H34	1.092803
C14	H37	1.091601
C14	H36	1.091832
C14	H35	1.090889
C15	H39	1.089799
C15	C20	1.506963
C15	H40	1.095513
C16	C19	1.393409
C16	C18	1.388535
C18	C21	1.388888
C18	H41	1.081767
C19	H42	1.083574
C19	C22	1.384188
C21	H43	1.081770
C21	C24	1.383402
C22	H44	1.081761
C22	C24	1.386910
C23	H45	1.091908
C23	C25	1.514994
C23	C26	1.512981
C25	H46	1.090691
C25	H48	1.091527
C25	H47	1.090414
C26	H49	1.090256
C26	H50	1.090730
C26	H51	1.091601
C27	H53	1.090367
C27	H52	1.086836
C27	H54	1.089698

Solvation input


CPCM Dielectric	-0.04821808Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.36536430	Eh
Nuclear Repulsion	2816.04846321	Eh
Electronic Energy	-4502.41382750	Eh
One Electron Energy	-7908.80628991	Eh
Two Electron Energy	3406.39246240	Eh
Potential Energy	-3366.67770850	Eh
Kinetic Energy	1680.31234421	Eh
Virial Ratio	2.00360232
Dispersion correction	-0.031615627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.44921	-44.38690	2.06231
y	5.00792	-6.03370	-1.02577
z	0.91064	0.33351	1.24415
μ [Debye]			6.65409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3653643	Eh
Final Single Point Energy	-1686.39697993
CPCM Dielectric	-0.04821808	Eh
Nuclear Repulsion	2816.04846321	Eh
Dispersion correction	-0.031615627	Eh

Report data

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