isoxaben_CONF378_gas

Title:	isoxaben_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371531
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_CONF378_gas
O	1.183425	0.786060	2.228024
O	-3.146767	1.636088	1.427497
O	-1.402818	-1.443467	1.683561
O	-2.674937	1.614320	-1.608758
N	2.360071	0.325530	1.703127
N	-0.911895	1.495521	1.603496
C	3.277919	-0.183678	-0.514909
C	2.711842	-1.302415	-1.413263
C	3.681555	0.991114	-1.430757
C	2.194165	0.282309	0.413748
C	4.490704	-0.690893	0.264043
C	2.156592	-2.515665	-0.682938
C	4.243558	2.215521	-0.724149
C	0.901631	0.743452	0.046328
C	0.327086	1.028576	1.238112
C	-2.120122	1.117737	1.067208
C	-2.077597	0.035309	0.036105
C	-1.736512	-1.272216	0.395059
C	-2.424015	0.324700	-1.274732
C	-1.755959	-2.280124	-0.560653
C	-2.438916	-0.679304	-2.238413
C	-2.106154	-1.968286	-1.868158
C	-0.982818	-2.711757	2.122871
C	-4.045841	1.936494	-1.771355
H	1.924287	-0.884377	-2.047811
H	3.507837	-1.617133	-2.095047
H	4.417051	0.616840	-2.150145
H	4.909478	0.074454	0.914685
H	5.269476	-1.006965	-0.432900
H	4.242148	-1.538796	0.900263
H	2.916223	-3.027864	-0.092870
H	1.342524	-2.235655	-0.013685
H	1.755993	-3.236668	-1.396009
H	5.181970	2.000825	-0.213797
H	4.442784	3.009237	-1.444269
H	3.548318	2.612759	0.015727
H	-0.965582	2.126742	2.390593
H	-1.496601	-3.298775	-0.309323
H	-2.685909	-0.440907	-3.264444
H	-2.110954	-2.755088	-2.610905
H	-0.097274	-3.059699	1.583887
H	-1.774365	-3.460821	2.028621
H	-0.727530	-2.602344	3.173714
H	-4.092195	2.989707	-2.040309
H	-4.508624	1.349532	-2.570581
H	-4.602423	1.780403	-0.845412
H	0.480098	0.851923	-0.937139
H	2.811533	1.289732	-2.023784

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	1.368247
O1	C15	1.331186
O2	C16	1.205195
O3	C18	1.341982
O3	C23	1.406397
O4	C24	1.417608
O4	C19	1.355601
N5	C10	1.300727
N6	H37	1.010368
N6	C15	1.373542
N6	C16	1.374823
C7	C11	1.528032
C7	C8	1.542419
C7	C9	1.543320
C7	C10	1.501356
C8	C12	1.521070
C8	H26	1.094297
C8	H25	1.094372
C9	C13	1.521287
C9	H48	1.094437
C9	H27	1.094785
C10	C14	1.420667
C11	H28	1.088330
C11	H30	1.088805
C11	H29	1.091841
C12	H33	1.090319
C12	H32	1.090418
C12	H31	1.089756
C13	H34	1.089574
C13	H35	1.090068
C13	H36	1.090217
C14	H47	1.075483
C14	C15	1.353420
C16	C17	1.495537
C17	C19	1.386379
C17	C18	1.398145
C18	C20	1.389116
C19	C21	1.391735
C20	C22	1.389046
C20	H38	1.080779
C21	C22	1.381772
C21	H39	1.081933
C22	H40	1.082014
C23	H43	1.086929
C23	H41	1.093506
C23	H42	1.093859
C24	H46	1.091567
C24	H44	1.087999
C24	H45	1.094283

Total SCF energy

	Value	Units
Total Energy	-1110.82372555	Eh
Nuclear Repulsion	2247.70142128	Eh
Electronic Energy	-3358.52514683	Eh
One Electron Energy	-5979.52631311	Eh
Two Electron Energy	2621.00116629	Eh
Potential Energy	-2216.92361165	Eh
Kinetic Energy	1106.09988611	Eh
Virial Ratio	2.00427072
Dispersion correction	-0.027960538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.20196	-22.10703	0.09493
y	-9.58034	8.55535	-1.02498
z	-13.22524	12.15546	-1.06978
μ [Debye]			3.77355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82372555	Eh
Final Single Point Energy	-1110.85168608
Nuclear Repulsion	2247.70142128	Eh
Dispersion correction	-0.027960538	Eh

Report data

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