valifenalate_CONF119_water

Title:	valifenalate_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398551
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_CONF119_water
Cl	-4.031182	3.027039	0.703614
O	0.488710	-1.316786	-2.476850
O	1.344758	1.530744	-1.396827
O	-1.472043	-2.005275	3.267666
O	2.263591	2.156482	0.568632
O	0.697450	-2.085281	2.755502
N	0.688100	-1.665288	-0.253484
N	2.832290	0.206445	-0.439796
C	2.611078	-0.803484	-1.455275
C	3.588767	-1.972756	-1.253201
C	-0.711751	-1.949229	-0.022958
C	1.155668	-1.278026	-1.449723
C	5.033061	-1.504348	-1.397541
C	3.301164	-3.096200	-2.242518
C	-0.900162	-2.905232	1.166025
C	-1.526434	-0.683538	0.150224
C	2.147475	1.365146	-0.351651
C	-2.783846	-0.583691	-0.433227
C	-1.057904	0.382941	0.912823
C	-0.461008	-2.300599	2.470958
C	-3.564958	0.550491	-0.266186
C	-1.826438	1.521820	1.093903
C	0.486876	2.691983	-1.466019
C	-3.074980	1.596642	0.497732
C	-0.686785	2.291988	-2.333762
C	1.252295	3.872937	-2.025970
C	-1.169333	-1.365069	4.510532
H	2.794452	-0.383255	-2.448170
H	3.451457	-2.361110	-0.237531
H	-1.091783	-2.484035	-0.893964
H	1.286706	-1.547032	0.551857
H	5.208989	-1.081615	-2.388887
H	5.713149	-2.347304	-1.271006
H	5.314071	-0.754214	-0.658349
H	3.353111	-2.739415	-3.272983
H	2.323235	-3.554134	-2.092644
H	4.042821	-3.887143	-2.130692
H	3.413863	-0.025571	0.352527
H	-1.951019	-3.186718	1.206241
H	-0.316958	-3.810990	0.990312
H	-3.163227	-1.400015	-1.036041
H	-0.079535	0.351018	1.376635
H	-4.536919	0.616084	-0.735906
H	-1.447577	2.342328	1.687851
H	0.127704	2.923880	-0.461373
H	-0.373635	2.072331	-3.355669
H	-1.403639	3.111747	-2.371439
H	-1.201865	1.417984	-1.934096
H	2.093110	4.153705	-1.392296
H	1.627819	3.660477	-3.028020
H	0.589407	4.735848	-2.093372
H	-0.530187	-1.988588	5.134282
H	-0.692193	-0.398549	4.349834
H	-2.122476	-1.216559	5.008282

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	1.732843
O2	C12	1.225286
O3	C23	1.445415
O3	C17	1.328221
O4	C27	1.430459
O4	C20	1.320663
O5	C17	1.219269
O6	C20	1.212168
N7	H31	1.010390
N7	C12	1.341484
N7	C11	1.446841
N8	H38	1.009868
N8	C17	1.348825
N8	C9	1.449168
C9	H28	1.093645
C9	C12	1.530830
C9	C10	1.537500
C10	C13	1.525197
C10	H29	1.096019
C10	C14	1.524333
C11	C15	1.537245
C11	H30	1.090456
C11	C16	1.515148
C13	H32	1.091980
C13	H33	1.090461
C13	H34	1.089987
C14	H35	1.091720
C14	H37	1.090023
C14	H36	1.090188
C15	C20	1.503758
C15	H39	1.088647
C15	H40	1.091512
C16	C18	1.389773
C16	C19	1.392284
C18	H41	1.083374
C18	C21	1.387230
C19	H42	1.083211
C19	C22	1.385814
C21	C24	1.384948
C21	H43	1.081502
C22	H44	1.081454
C22	C24	1.385596
C23	C26	1.514617
C23	C25	1.513425
C23	H45	1.091831
C25	H46	1.091149
C25	H48	1.090378
C25	H47	1.089635
C26	H49	1.089653
C26	H50	1.090991
C26	H51	1.090220
C27	H53	1.089792
C27	H52	1.089196
C27	H54	1.085492

Solvation input


CPCM Dielectric	-0.05812335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35716247	Eh
Nuclear Repulsion	2929.60115308	Eh
Electronic Energy	-4615.95831556	Eh
One Electron Energy	-8135.07205842	Eh
Two Electron Energy	3519.11374286	Eh
Potential Energy	-3366.66670885	Eh
Kinetic Energy	1680.30954637	Eh
Virial Ratio	2.00359911
Dispersion correction	-0.035517793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.28425	-26.40607	-0.12183
y	-11.48405	9.58113	-1.90292
z	-11.40558	12.44994	1.04435
μ [Debye]			5.52608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35716247	Eh
Final Single Point Energy	-1686.39268027
CPCM Dielectric	-0.05812335	Eh
Nuclear Repulsion	2929.60115308	Eh
Dispersion correction	-0.035517793	Eh

Report data

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