isoxaben_CONF387_gas

Title:	isoxaben_CONF387_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371530
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_CONF387_gas
O	1.216441	1.768965	1.712512
O	-3.083999	0.566929	2.207041
O	-2.406043	-2.294968	1.259559
O	-1.706539	1.854703	-0.770199
N	2.394365	1.563197	1.040703
N	-0.877868	0.914741	1.992310
C	3.275865	-0.027304	-0.605671
C	3.553505	-1.502319	-0.251649
C	2.729312	0.016632	-2.048514
C	2.212219	0.502994	0.312013
C	4.558791	0.794957	-0.497801
C	4.018699	-1.760087	1.173790
C	2.374698	1.401155	-2.570047
C	0.911910	-0.038987	0.495486
C	0.346651	0.819127	1.380400
C	-2.088087	0.444658	1.539424
C	-2.084528	-0.213652	0.198663
C	-2.288288	-1.582703	0.112995
C	-1.897385	0.541100	-0.963049
C	-2.298125	-2.216044	-1.126440
C	-1.906635	-0.086113	-2.202895
C	-2.105236	-1.459853	-2.266922
C	-3.732092	-2.656482	1.608319
C	-1.473745	2.679244	-1.886013
H	2.648827	-2.088222	-0.441845
H	4.303303	-1.878805	-0.954479
H	3.475811	-0.440433	-2.705603
H	5.307153	0.401686	-1.188833
H	4.978557	0.766851	0.506177
H	4.395446	1.844284	-0.736797
H	3.289313	-1.413330	1.906382
H	4.162784	-2.828201	1.337980
H	4.966716	-1.269779	1.393230
H	3.249834	2.043453	-2.662253
H	1.920670	1.330448	-3.559277
H	1.665090	1.906941	-1.913789
H	-0.919901	1.442688	2.853509
H	-2.431075	-3.288166	-1.184178
H	-1.758478	0.470817	-3.117007
H	-2.104042	-1.944619	-3.234169
H	-4.355815	-1.774714	1.763816
H	-3.670907	-3.217199	2.538537
H	-4.192280	-3.291129	0.845223
H	-2.323378	2.684945	-2.575070
H	-1.331039	3.685270	-1.499804
H	-0.573882	2.383485	-2.432613
H	0.493636	-0.924220	0.052407
H	1.843650	-0.623493	-2.108945

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	1.371559
O1	C15	1.330047
O2	C16	1.205198
O3	C23	1.418003
O3	C18	1.354916
O4	C19	1.341330
O4	C24	1.406806
N5	C10	1.299306
N6	C16	1.375032
N6	H37	1.011019
N6	C15	1.372233
C7	C9	1.543518
C7	C8	1.542104
C7	C11	1.527628
C7	C10	1.501567
C8	C12	1.521422
C8	H26	1.094490
C8	H25	1.094486
C9	C13	1.521398
C9	H48	1.094445
C9	H27	1.094502
C10	C14	1.420637
C11	H30	1.088526
C11	H29	1.088561
C11	H28	1.091894
C12	H33	1.089629
C12	H32	1.090223
C12	H31	1.090383
C13	H34	1.089455
C13	H36	1.090888
C13	H35	1.090741
C14	H47	1.074667
C14	C15	1.356079
C16	C17	1.493662
C17	C18	1.386780
C17	C19	1.397944
C18	C20	1.391911
C19	C21	1.389496
C20	C22	1.381930
C20	H38	1.081876
C21	C22	1.389498
C21	H39	1.080612
C22	H40	1.081927
C23	H42	1.087866
C23	H41	1.091203
C23	H43	1.094013
C24	H45	1.087019
C24	H46	1.093617
C24	H44	1.093942

Total SCF energy

	Value	Units
Total Energy	-1110.82449099	Eh
Nuclear Repulsion	2239.91399201	Eh
Electronic Energy	-3350.73848301	Eh
One Electron Energy	-5963.81087476	Eh
Two Electron Energy	2613.07239175	Eh
Potential Energy	-2216.91899378	Eh
Kinetic Energy	1106.09450279	Eh
Virial Ratio	2.00427630
Dispersion correction	-0.027339991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.66288	-21.76958	-0.10670
y	-6.06922	5.45542	-0.61380
z	-16.28360	14.73387	-1.54973
μ [Debye]			4.24549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82449099	Eh
Final Single Point Energy	-1110.85183098
Nuclear Repulsion	2239.91399201	Eh
Dispersion correction	-0.027339991	Eh

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