isoxaben_CONF84_gas

Title:	isoxaben_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371520
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF84_gas
O	1.121202	1.894481	1.745456
O	-3.232062	0.877351	2.102239
O	-2.579180	-2.037696	1.459899
O	-1.784188	1.851332	-0.903641
N	2.325103	1.627788	1.144295
N	-1.009435	1.129077	1.946779
C	3.245207	-0.049324	-0.390537
C	3.509341	-1.463146	0.175435
C	2.752077	-0.144704	-1.848423
C	2.142793	0.553364	0.437488
C	4.511662	0.802466	-0.301095
C	4.632753	-2.247734	-0.489210
C	2.356102	1.183059	-2.478940
C	0.814392	0.064464	0.563580
C	0.234285	0.967265	1.394286
C	-2.220920	0.654669	1.490724
C	-2.186464	-0.126948	0.217648
C	-2.408775	-1.501544	0.243101
C	-1.977734	0.527117	-0.994142
C	-2.398949	-2.230113	-0.945567
C	-1.963359	-0.193846	-2.185135
C	-2.175600	-1.561689	-2.137387
C	-2.870384	-3.408513	1.566518
C	-1.526285	2.585057	-2.075752
H	3.728979	-1.366083	1.242547
H	2.585859	-2.046380	0.112213
H	3.538008	-0.604005	-2.453405
H	4.321023	1.846024	-0.544857
H	5.270381	0.432045	-0.991271
H	4.931248	0.783132	0.705022
H	4.453547	-2.413640	-1.551588
H	5.597404	-1.751385	-0.386782
H	4.727439	-3.229152	-0.023940
H	1.979785	1.027560	-3.490647
H	1.572694	1.681268	-1.906577
H	3.199221	1.869803	-2.548954
H	-1.070588	1.738598	2.750943
H	-2.560341	-3.298315	-0.956175
H	-1.796385	0.287794	-3.137581
H	-2.167696	-2.125890	-3.060630
H	-3.015911	-3.609354	2.624907
H	-2.050771	-4.034820	1.201273
H	-3.785701	-3.676413	1.031151
H	-0.618322	2.243715	-2.580664
H	-2.362860	2.541538	-2.779014
H	-1.384808	3.617349	-1.765888
H	0.384710	-0.811886	0.114676
H	1.898790	-0.828975	-1.892024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N5	1.371823
O1	C15	1.330290
O2	C16	1.202475
O3	C18	1.340557
O3	C23	1.405456
O4	C24	1.406666
O4	C19	1.341341
N5	C10	1.298923
N6	H37	1.010908
N6	C15	1.370500
N6	C16	1.378675
C7	C8	1.545634
C7	C9	1.541981
C7	C11	1.528874
C7	C10	1.504718
C8	H25	1.093796
C8	H26	1.094065
C8	C12	1.522953
C9	H27	1.093000
C9	H48	1.094635
C9	C13	1.522269
C10	C14	1.421116
C11	H28	1.088474
C11	H30	1.090274
C11	H29	1.090509
C12	H31	1.090086
C12	H32	1.089681
C12	H33	1.090240
C13	H36	1.089665
C13	H35	1.090660
C13	H34	1.090571
C14	H47	1.074305
C14	C15	1.357073
C16	C17	1.494267
C17	C18	1.392690
C17	C19	1.392769
C18	C20	1.394217
C19	C21	1.392285
C20	C22	1.384598
C20	H38	1.080377
C21	H39	1.080283
C21	C22	1.385035
C22	H40	1.082018
C23	H42	1.094271
C23	H41	1.087061
C23	H43	1.093706
C24	H46	1.087041
C24	H44	1.093548
C24	H45	1.093768

Total SCF energy

	Value	Units
Total Energy	-1110.82585463	Eh
Nuclear Repulsion	2224.41807716	Eh
Electronic Energy	-3335.24393179	Eh
One Electron Energy	-5932.77252810	Eh
Two Electron Energy	2597.52859631	Eh
Potential Energy	-2216.91824155	Eh
Kinetic Energy	1106.09238692	Eh
Virial Ratio	2.00427945
Dispersion correction	-0.026392764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.85750	-25.64260	0.21490
y	-11.01808	9.69503	-1.32305
z	-18.95983	17.49067	-1.46916
μ [Debye]			5.05497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82585463	Eh
Final Single Point Energy	-1110.85224739
Nuclear Repulsion	2224.41807716	Eh
Dispersion correction	-0.026392764	Eh

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