valifenalate_CONF251_gas

Title:	valifenalate_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398624
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_CONF251_gas
Cl	-5.991984	0.960883	-0.085635
O	2.032414	-2.453401	0.104926
O	3.327568	2.104469	-0.794057
O	-1.024283	-1.603688	3.429347
O	1.360027	1.499920	-1.717709
O	-0.746571	0.590450	3.743970
N	0.331892	-1.107474	-0.539317
N	3.068010	0.018645	-1.473653
C	2.324942	-1.149647	-1.906885
C	3.250231	-2.206572	-2.507711
C	-0.436132	-1.217666	0.685356
C	1.550131	-1.668233	-0.686876
C	4.077233	-1.627660	-3.651628
C	2.434958	-3.400137	-2.996287
C	0.260733	-0.460085	1.831495
C	-1.828546	-0.682665	0.458145
C	2.487232	1.236296	-1.354978
C	-2.025904	0.626236	0.025216
C	-2.942201	-1.469777	0.718726
C	-0.551809	-0.399732	3.097495
C	-3.301480	1.135083	-0.150143
C	-4.226006	-0.973045	0.555127
C	2.870713	3.452289	-0.585382
C	-4.396905	0.330447	0.120347
C	2.986278	4.256148	-1.867073
C	3.722198	4.017702	0.533154
C	-1.836150	-1.669854	4.593533
H	1.628246	-0.823869	-2.684572
H	3.924689	-2.557420	-1.719462
H	-0.497044	-2.273936	0.951322
H	0.077476	-0.375533	-1.184791
H	3.435288	-1.262039	-4.456139
H	4.726633	-2.394774	-4.074481
H	4.711137	-0.799271	-3.337511
H	1.885432	-3.882983	-2.189861
H	3.089130	-4.152446	-3.437604
H	1.720530	-3.098420	-3.765754
H	3.938236	-0.136730	-0.989518
H	1.213153	-0.951572	2.047342
H	0.478370	0.563439	1.524720
H	-1.178918	1.271377	-0.181947
H	-2.809283	-2.488866	1.058950
H	-3.442720	2.152183	-0.487920
H	-5.085280	-1.595400	0.762909
H	1.824895	3.425551	-0.268169
H	2.356571	3.848035	-2.655784
H	4.018121	4.283783	-2.220374
H	2.667125	5.283555	-1.688978
H	3.627956	3.427658	1.444465
H	4.775878	4.053366	0.253451
H	3.403110	5.034540	0.760695
H	-2.735076	-1.061301	4.488109
H	-2.116166	-2.713833	4.705690
H	-1.295325	-1.341789	5.481523

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	1.727471
O2	C12	1.214922
O3	C23	1.438360
O3	C17	1.332112
O4	C27	1.420857
O4	C20	1.335241
O5	C17	1.213121
O6	C20	1.198467
N7	C11	1.449768
N7	C12	1.349196
N7	H31	1.008515
N8	C17	1.354275
N8	C9	1.450774
N8	H38	1.007880
C9	H28	1.093761
C9	C10	1.527823
C9	C12	1.535476
C10	C14	1.525770
C10	H29	1.095137
C10	C13	1.525653
C11	H30	1.090942
C11	C15	1.540514
C11	C16	1.508863
C13	H34	1.089372
C13	H33	1.090408
C13	H32	1.092250
C14	H35	1.088780
C14	H37	1.092483
C14	H36	1.090262
C15	H39	1.093276
C15	C20	1.505531
C15	H40	1.090449
C16	C18	1.392695
C16	C19	1.388407
C18	H41	1.084670
C18	C21	1.384475
C19	C22	1.386240
C19	H42	1.082572
C21	H43	1.080988
C21	C24	1.385843
C22	H44	1.081134
C22	C24	1.384677
C23	H45	1.093195
C23	C26	1.515203
C23	C25	1.517325
C25	H47	1.091002
C25	H46	1.088647
C25	H48	1.090478
C26	H49	1.089734
C26	H50	1.090755
C26	H51	1.089748
C27	H54	1.090250
C27	H52	1.090651
C27	H53	1.086683

Total SCF energy

	Value	Units
Total Energy	-1686.33319531	Eh
Nuclear Repulsion	2757.50478562	Eh
Electronic Energy	-4443.83798093	Eh
One Electron Energy	-7790.18251712	Eh
Two Electron Energy	3346.34453620	Eh
Potential Energy	-3366.73197498	Eh
Kinetic Energy	1680.39877967	Eh
Virial Ratio	2.00353155
Dispersion correction	-0.029188652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.22849	-39.48842	0.74007
y	0.05148	-0.07592	-0.02444
z	-10.71292	10.32520	-0.38773
μ [Debye]			2.12454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33319531	Eh
Final Single Point Energy	-1686.36238396
Nuclear Repulsion	2757.50478562	Eh
Dispersion correction	-0.029188652	Eh

Report data

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