isoxaben_CONF11_gas

Title:	isoxaben_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371548
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_CONF11_gas
O	1.103070	1.939530	1.504335
O	-3.137242	0.642473	2.160056
O	-2.467315	-2.188241	1.248290
O	-1.723545	1.898505	-0.775466
N	2.278038	1.705318	0.839846
N	-0.928073	0.989373	1.964954
C	3.247256	-0.070276	-0.547515
C	3.734952	-1.360274	0.146263
C	2.662423	-0.467439	-1.919374
C	2.153926	0.536953	0.283586
C	4.408245	0.906059	-0.730509
C	4.310290	-1.180958	1.543333
C	1.986989	0.653740	-2.695502
C	0.897176	-0.049998	0.587750
C	0.292305	0.895729	1.346844
C	-2.135879	0.505146	1.508603
C	-2.114506	-0.169622	0.174105
C	-2.342075	-1.540396	0.080524
C	-1.935589	0.589160	-0.980674
C	-2.380749	-2.156126	-1.169383
C	-1.971562	-0.018093	-2.232715
C	-2.195819	-1.382845	-2.303129
C	-2.765129	-3.561951	1.237605
C	-1.553918	2.748759	-1.882919
H	2.901977	-2.068546	0.193517
H	4.484937	-1.825386	-0.501374
H	3.474149	-0.891562	-2.518450
H	5.197376	0.434227	-1.319289
H	4.835638	1.217783	0.220636
H	4.099519	1.814331	-1.245641
H	4.576368	-2.148219	1.970059
H	5.212592	-0.570207	1.541940
H	3.594533	-0.711409	2.218309
H	2.672598	1.468087	-2.927755
H	1.594149	0.277597	-3.640406
H	1.148747	1.070139	-2.136028
H	-0.984730	1.566153	2.792877
H	-2.550548	-3.218228	-1.271680
H	-1.831537	0.548421	-3.141838
H	-2.227373	-1.860037	-3.273669
H	-1.970164	-4.154531	0.774594
H	-3.707516	-3.773817	0.724551
H	-2.861177	-3.862685	2.277837
H	-0.677785	2.479081	-2.479057
H	-2.435528	2.757811	-2.530013
H	-1.404150	3.747542	-1.481124
H	0.518369	-1.011070	0.290700
H	1.941558	-1.278713	-1.777415

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	1.370019
O1	C15	1.331039
O2	C16	1.202488
O3	C23	1.405662
O3	C18	1.341293
O4	C19	1.342184
O4	C24	1.406470
N5	C10	1.299964
N6	C16	1.378959
N6	H37	1.010615
N6	C15	1.371186
C7	C8	1.543784
C7	C9	1.543297
C7	C11	1.527944
C7	C10	1.501608
C8	C12	1.521503
C8	H25	1.094408
C8	H26	1.094642
C9	H48	1.094516
C9	H27	1.094382
C9	C13	1.521719
C10	C14	1.420017
C11	H30	1.088867
C11	H29	1.088354
C11	H28	1.091794
C12	H32	1.089572
C12	H31	1.090177
C12	H33	1.090127
C13	H34	1.089570
C13	H36	1.090435
C13	H35	1.090252
C14	H47	1.074892
C14	C15	1.355172
C16	C17	1.495545
C17	C18	1.392683
C17	C19	1.393297
C18	C20	1.393875
C19	C21	1.391997
C20	H38	1.080443
C20	C22	1.384754
C21	C22	1.384846
C21	H39	1.080301
C22	H40	1.081968
C23	H41	1.094303
C23	H42	1.093712
C23	H43	1.087083
C24	H46	1.086939
C24	H44	1.093488
C24	H45	1.093640

Total SCF energy

	Value	Units
Total Energy	-1110.82655314	Eh
Nuclear Repulsion	2241.80213864	Eh
Electronic Energy	-3352.62869178	Eh
One Electron Energy	-5967.65251372	Eh
Two Electron Energy	2615.02382194	Eh
Potential Energy	-2216.92257829	Eh
Kinetic Energy	1106.09602515	Eh
Virial Ratio	2.00427678
Dispersion correction	-0.027185904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.15548	-23.91638	0.23910
y	-9.51828	8.27678	-1.24150
z	-15.91838	14.51384	-1.40453
μ [Debye]			4.80339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82655314	Eh
Final Single Point Energy	-1110.85373905
Nuclear Repulsion	2241.80213864	Eh
Dispersion correction	-0.027185904	Eh

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