Pyridalyl_CONF38_gas

Title:	Pyridalyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352057
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF38_gas
Cl	-2.462913	2.510262	3.052250
Cl	0.017672	3.212783	-1.674986
Cl	3.384831	-2.017243	-2.262706
Cl	4.306802	0.616961	-1.557137
F	-0.640899	-5.057358	0.568372
F	0.691235	-4.611544	-1.065956
F	1.120038	-3.880360	0.906894
O	-2.170056	3.609884	0.382371
O	-2.792466	0.503786	-0.920129
O	1.801894	0.140848	1.971534
N	-2.409348	-1.367048	0.335411
C	-4.193713	2.331109	-0.294867
C	-3.092290	3.313547	-0.662919
C	-3.757977	0.915668	0.041794
C	-1.199684	2.731107	0.690514
C	-1.191000	2.129486	1.952586
C	-0.121925	2.438016	-0.138209
C	-2.091381	-0.598521	-0.684346
C	0.857634	0.977216	1.490850
C	-0.193220	1.266828	2.356165
C	0.891996	1.566755	0.235522
C	-1.035977	-0.886233	-1.559395
C	-0.649182	-2.860570	-0.264390
C	-0.314749	-2.033187	-1.339232
C	-1.702756	-2.469464	0.541987
C	0.122707	-4.103479	0.030477
C	3.026204	0.014547	1.285315
C	2.939732	-0.956285	0.149344
C	3.474812	-0.801322	-1.052092
H	-4.770080	2.710057	0.552220
H	-4.876790	2.312986	-1.149590
H	-3.549992	4.274145	-0.899543
H	-2.576863	2.976337	-1.562093
H	-4.619333	0.242174	0.022621
H	-3.340111	0.855705	1.045866
H	-0.218279	0.823923	3.342032
H	1.690056	1.382112	-0.468107
H	-0.803398	-0.215669	-2.374603
H	0.503110	-2.282359	-2.001498
H	-2.010195	-3.068136	1.391645
H	3.725256	-0.381089	2.025502
H	3.411083	0.987876	0.967868
H	2.433076	-1.889108	0.358521

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	C16	1.723953
Cl2	C17	1.726683
Cl3	C29	1.718181
Cl4	C29	1.720118
F5	C26	1.335032
F6	C26	1.335485
F7	C26	1.346313
O8	C15	1.344925
O8	C13	1.425118
O9	C14	1.423782
O9	C18	1.327477
O10	C27	1.409178
O10	C19	1.349887
N11	C25	1.325619
N11	C18	1.315918
C12	C14	1.518776
C12	H31	1.094292
C12	C13	1.521111
C12	H30	1.092409
C13	H32	1.090060
C13	H33	1.089903
C14	H34	1.093570
C14	H35	1.089205
C15	C16	1.398159
C15	C17	1.390773
C16	C20	1.379355
C17	C21	1.388095
C18	C22	1.400845
C19	C20	1.391740
C19	C21	1.387294
C20	H36	1.081077
C21	H37	1.079855
C22	H38	1.080885
C22	C24	1.372642
C23	C25	1.383194
C23	C26	1.492509
C23	C24	1.397030
C24	H39	1.081470
C25	H40	1.083903
C27	H42	1.093743
C27	C28	1.496804
C27	H41	1.092281
C28	H43	1.081949
C28	C29	1.324301

Total SCF energy

	Value	Units
Total Energy	-3115.25113550	Eh
Nuclear Repulsion	3775.99079097	Eh
Electronic Energy	-6891.24192647	Eh
One Electron Energy	-11808.51735228	Eh
Two Electron Energy	4917.27542581	Eh
Potential Energy	-6223.00023217	Eh
Kinetic Energy	3107.74909667	Eh
Virial Ratio	2.00241398
Dispersion correction	-0.031970431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.36301	22.33977	-0.02323
y	15.10621	-14.87681	0.22940
z	4.26540	-4.55577	-0.29037
μ [Debye]			0.94245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.2511355	Eh
Final Single Point Energy	-3115.28310593
Nuclear Repulsion	3775.99079097	Eh
Dispersion correction	-0.031970431	Eh

Report data

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