isoxaben_CONF219_gas

Title:	isoxaben_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371537
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_CONF219_gas
O	1.477798	-0.577394	-1.536351
O	-1.082726	0.527441	1.497527
O	-2.727600	-2.084766	1.617178
O	-2.832389	1.462819	-1.342436
N	2.816421	-0.327763	-1.361779
N	-0.539005	-0.388288	-0.503566
C	4.267049	0.688505	0.326933
C	5.417043	-0.087299	-0.337128
C	4.346523	2.187275	-0.051368
C	2.931681	0.211085	-0.183923
C	4.313624	0.524914	1.849282
C	5.478038	-1.574617	-0.015380
C	5.559288	2.944194	0.473873
C	1.670663	0.336488	0.461121
C	0.815016	-0.181584	-0.454575
C	-1.422749	-0.001303	0.471845
C	-2.847386	-0.318890	0.131128
C	-3.492630	-1.370197	0.780328
C	-3.547191	0.477479	-0.772656
C	-4.837009	-1.629381	0.522174
C	-4.891855	0.225735	-1.035060
C	-5.512466	-0.823862	-0.379083
C	-3.309707	-3.137060	2.344839
C	-3.470114	2.342886	-2.234433
H	5.353385	0.043953	-1.419534
H	6.358670	0.373456	-0.027349
H	4.312270	2.264925	-1.141665
H	5.315890	0.727194	2.228710
H	4.043126	-0.484448	2.158190
H	3.630871	1.214311	2.349156
H	5.640789	-1.758391	1.047071
H	4.566188	-2.089885	-0.313438
H	6.305446	-2.040999	-0.550802
H	5.603019	2.945706	1.563288
H	6.499427	2.536214	0.103236
H	5.515051	3.985588	0.153838
H	-0.906563	-0.820154	-1.336824
H	-5.360449	-2.440372	1.007492
H	-5.456707	0.829680	-1.730394
H	-6.556972	-1.022731	-0.579131
H	-4.124838	-2.791517	2.986632
H	-2.522971	-3.546298	2.973517
H	-3.685290	-3.930748	1.692342
H	-3.853375	1.826787	-3.119751
H	-4.291581	2.885327	-1.758046
H	-2.715913	3.059384	-2.549640
H	1.441582	0.733222	1.431582
H	3.440976	2.682077	0.312542

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	1.372845
O1	C15	1.328979
O2	C16	1.203000
O3	C23	1.405582
O3	C18	1.340223
O4	C19	1.344056
O4	C24	1.406012
N5	C10	1.300379
N6	H37	1.007932
N6	C16	1.371928
N6	C15	1.370584
C7	C11	1.531822
C7	C9	1.547818
C7	C10	1.507352
C7	C8	1.537965
C8	H26	1.093124
C8	H25	1.092191
C8	C12	1.522944
C9	H48	1.094201
C9	H27	1.093595
C9	C13	1.523024
C10	C14	1.421961
C11	H28	1.090605
C11	H30	1.091464
C11	H29	1.089681
C12	H32	1.088949
C12	H31	1.090442
C12	H33	1.090318
C13	H34	1.090293
C13	H36	1.090358
C13	H35	1.089808
C14	H47	1.073159
C14	C15	1.356108
C16	C17	1.498846
C17	C19	1.393110
C17	C18	1.393932
C18	C20	1.393260
C19	C21	1.392965
C20	H38	1.080384
C20	C22	1.384690
C21	H39	1.080415
C21	C22	1.384600
C22	H40	1.081925
C23	H42	1.087044
C23	H41	1.093497
C23	H43	1.093963
C24	H44	1.094091
C24	H46	1.086988
C24	H45	1.093615

Total SCF energy

	Value	Units
Total Energy	-1110.82983372	Eh
Nuclear Repulsion	2079.85813462	Eh
Electronic Energy	-3190.68796834	Eh
One Electron Energy	-5644.31417943	Eh
Two Electron Energy	2453.62621109	Eh
Potential Energy	-2216.91474717	Eh
Kinetic Energy	1106.08491345	Eh
Virial Ratio	2.00428983
Dispersion correction	-0.021792609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01677	-28.77222	-1.75545
y	5.24038	-5.49533	-0.25496
z	4.72991	-4.99340	-0.26350
μ [Debye]			4.55829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82983372	Eh
Final Single Point Energy	-1110.85162633
Nuclear Repulsion	2079.85813462	Eh
Dispersion correction	-0.021792609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License