valifenalate_CONF669_octanol

Title:	valifenalate_CONF669_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398556
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_CONF669_octanol
Cl	-4.803539	2.381976	0.260065
O	0.108309	-2.120206	-2.360960
O	2.198324	2.115593	-0.569627
O	-1.065854	-1.237628	3.627435
O	0.992462	1.209517	-2.252493
O	0.920368	-0.945260	2.661386
N	0.585742	-1.669033	-0.200772
N	2.593890	0.025832	-1.183562
C	2.283879	-1.208123	-1.868800
C	3.351632	-2.267328	-1.544496
C	-0.707769	-2.040569	0.320967
C	0.877980	-1.698770	-1.511654
C	4.716885	-1.825233	-2.060844
C	2.985993	-3.626541	-2.128536
C	-0.580134	-2.581211	1.755148
C	-1.715522	-0.909314	0.262743
C	1.859001	1.134959	-1.402966
C	-3.067422	-1.203261	0.119787
C	-1.335439	0.420958	0.404537
C	-0.148378	-1.510998	2.720214
C	-4.025152	-0.201338	0.119918
C	-2.280016	1.436813	0.405378
C	1.542810	3.394969	-0.703147
C	-3.619482	1.116316	0.262592
C	2.278617	4.240355	-1.721978
C	1.530881	4.018291	0.675753
C	-0.786237	-0.183701	4.551133
H	2.285468	-1.040664	-2.949865
H	3.406777	-2.367160	-0.453769
H	-1.087516	-2.866889	-0.282370
H	1.254279	-1.265393	0.439145
H	5.475217	-2.568702	-1.810657
H	5.045236	-0.875971	-1.635868
H	4.705838	-1.717209	-3.148046
H	3.788232	-4.340438	-1.936321
H	2.846556	-3.572297	-3.210479
H	2.078287	-4.045794	-1.692932
H	3.256986	0.016101	-0.422186
H	-1.537774	-3.005828	2.052319
H	0.160555	-3.384462	1.769546
H	-3.385298	-2.232576	0.001384
H	-0.294658	0.690340	0.526610
H	-5.071728	-0.448721	0.002529
H	-1.966794	2.466496	0.516264
H	0.513730	3.235253	-1.031528
H	2.287257	3.773286	-2.707265
H	3.310655	4.419587	-1.415356
H	1.786796	5.208418	-1.823814
H	2.540612	4.197127	1.049816
H	1.015773	4.978457	0.636322
H	1.001653	3.390246	1.394008
H	-1.656090	-0.116545	5.198543
H	0.095080	-0.401387	5.154232
H	-0.648769	0.766911	4.035079

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	1.733174
O2	C12	1.221197
O3	C23	1.443721
O3	C17	1.330878
O4	C20	1.318917
O4	C27	1.429044
O5	C17	1.215790
O6	C20	1.210677
N7	C11	1.443406
N7	C12	1.343391
N7	H31	1.009634
N8	H38	1.009695
N8	C17	1.348467
N8	C9	1.445096
C9	C10	1.538566
C9	H28	1.093959
C9	C12	1.531287
C10	H29	1.096674
C10	C14	1.523895
C10	C13	1.525116
C11	C16	1.516144
C11	C15	1.538005
C11	H30	1.091342
C13	H34	1.092611
C13	H33	1.090650
C13	H32	1.091058
C14	H35	1.090955
C14	H36	1.092239
C14	H37	1.090621
C15	C20	1.504367
C15	H39	1.088891
C15	H40	1.092721
C16	C19	1.390752
C16	C18	1.390854
C18	H41	1.083768
C18	C21	1.386036
C19	C22	1.387151
C19	H42	1.081986
C21	C24	1.386051
C21	H43	1.081804
C22	H44	1.081966
C22	C24	1.384657
C23	C26	1.513287
C23	C25	1.514631
C23	H45	1.091947
C25	H46	1.090421
C25	H48	1.090598
C25	H47	1.091441
C26	H49	1.091541
C26	H50	1.090326
C26	H51	1.091061
C27	H54	1.090354
C27	H52	1.086413
C27	H53	1.089879

Solvation input


CPCM Dielectric	-0.05206437Eh
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	-1686.36616023	Eh
Nuclear Repulsion	2855.61624793	Eh
Electronic Energy	-4541.98240816	Eh
One Electron Energy	-7987.35832892	Eh
Two Electron Energy	3445.37592076	Eh
Potential Energy	-3366.68273106	Eh
Kinetic Energy	1680.31657082	Eh
Virial Ratio	2.00360027
Dispersion correction	-0.031674774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.14294	-34.60697	1.53597
y	-4.42321	4.00488	-0.41833
z	-1.35044	4.49505	3.14462
μ [Debye]			8.95882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36616023	Eh
Final Single Point Energy	-1686.39783501
CPCM Dielectric	-0.05206437	Eh
Nuclear Repulsion	2855.61624793	Eh
Dispersion correction	-0.031674774	Eh

Report data

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