isoxaben_CONF394_gas

Title:	isoxaben_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371527
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_CONF394_gas
O	1.262140	1.708227	1.774551
O	-3.070034	0.606650	2.197206
O	-2.446456	-2.269655	1.284417
O	-1.681367	1.839204	-0.802215
N	2.444664	1.500942	1.109344
N	-0.860457	0.917032	1.978771
C	3.296755	-0.015819	-0.619082
C	3.480252	-1.531490	-0.404411
C	2.789998	0.195400	-2.062423
C	2.239373	0.489885	0.319818
C	4.621398	0.715009	-0.406435
C	3.889927	-1.953335	0.998932
C	2.523263	1.640157	-2.459663
C	0.918027	-0.016253	0.451040
C	0.366634	0.809170	1.375340
C	-2.077697	0.462517	1.528859
C	-2.091299	-0.209721	0.195397
C	-2.326961	-1.574857	0.127703
C	-1.903082	0.527798	-0.976793
C	-2.370151	-2.221392	-1.104178
C	-1.943660	-0.112885	-2.209234
C	-2.176716	-1.482001	-2.255559
C	-3.773646	-2.610421	1.647577
C	-1.413201	2.637317	-1.929639
H	2.550300	-2.042618	-0.672652
H	4.227136	-1.881513	-1.123724
H	3.526509	-0.240113	-2.744997
H	4.525946	1.789269	-0.553250
H	5.366050	0.340270	-1.111592
H	5.007940	0.572037	0.601228
H	3.960640	-3.039335	1.062413
H	4.861469	-1.549828	1.282777
H	3.164926	-1.629821	1.746421
H	3.432026	2.241178	-2.464520
H	2.102291	1.685519	-3.464814
H	1.817115	2.121129	-1.781394
H	-0.896891	1.443924	2.840543
H	-2.529981	-3.290504	-1.148694
H	-1.796561	0.430318	-3.131730
H	-2.202499	-1.976859	-3.217515
H	-3.713046	-3.147942	2.591883
H	-4.244506	-3.260495	0.903381
H	-4.389577	-1.719197	1.784255
H	-1.233924	3.643134	-1.558321
H	-0.522782	2.298367	-2.466845
H	-2.259485	2.664850	-2.622224
H	0.480058	-0.860592	-0.048900
H	1.872969	-0.386408	-2.198583

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	1.372527
O1	C15	1.330265
O2	C16	1.205070
O3	C23	1.417547
O3	C18	1.354626
O4	C24	1.407118
O4	C19	1.341425
N5	C10	1.299127
N6	H37	1.010739
N6	C15	1.371683
N6	C16	1.375019
C7	C9	1.544231
C7	C8	1.541757
C7	C11	1.527746
C7	C10	1.501774
C8	C12	1.521564
C8	H26	1.094424
C8	H25	1.094539
C9	C13	1.521930
C9	H48	1.094524
C9	H27	1.094544
C10	C14	1.421038
C11	H28	1.088439
C11	H30	1.088687
C11	H29	1.091871
C12	H32	1.089624
C12	H31	1.090150
C12	H33	1.090425
C13	H34	1.089541
C13	H36	1.090884
C13	H35	1.090690
C14	H47	1.074553
C14	C15	1.356351
C16	C17	1.493389
C17	C18	1.386981
C17	C19	1.397637
C18	C20	1.391906
C19	C21	1.389616
C20	H38	1.081909
C20	C22	1.381953
C21	H39	1.080605
C21	C22	1.389583
C22	H40	1.082085
C23	H41	1.088262
C23	H43	1.091940
C23	H42	1.094593
C24	H44	1.087053
C24	H45	1.093766
C24	H46	1.093905

Total SCF energy

	Value	Units
Total Energy	-1110.82465123	Eh
Nuclear Repulsion	2235.79952641	Eh
Electronic Energy	-3346.62417763	Eh
One Electron Energy	-5955.55969279	Eh
Two Electron Energy	2608.93551516	Eh
Potential Energy	-2216.91166038	Eh
Kinetic Energy	1106.08700915	Eh
Virial Ratio	2.00428325
Dispersion correction	-0.027141037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65628	-21.79764	-0.14136
y	-5.87943	5.27865	-0.60078
z	-16.56319	14.96545	-1.59774
μ [Debye]			4.35361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82465123	Eh
Final Single Point Energy	-1110.85179226
Nuclear Repulsion	2235.79952641	Eh
Dispersion correction	-0.027141037	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License