isoxaben_CONF64_water

Title:	isoxaben_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371437
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_CONF64_water
O	1.001051	-0.593623	2.481525
O	-3.404121	-0.706417	1.693900
O	-1.072682	1.974997	1.392251
O	-3.069989	-1.317240	-1.189309
N	2.252391	-0.439079	1.938309
N	-1.185997	-0.960180	1.890181
C	3.287763	-0.438645	-0.283829
C	3.821752	-1.861441	-0.569752
C	2.855365	0.237766	-1.596207
C	2.108664	-0.534975	0.646748
C	4.422961	0.357420	0.363487
C	2.847865	-2.856076	-1.183586
C	2.389115	1.679770	-1.454368
C	0.751811	-0.776203	0.301101
C	0.119869	-0.788984	1.496802
C	-2.292032	-0.463593	1.264352
C	-2.072500	0.371721	0.050616
C	-1.464445	1.623936	0.154984
C	-2.521594	-0.089223	-1.188153
C	-1.294538	2.414736	-0.976989
C	-2.351246	0.695730	-2.325852
C	-1.740118	1.933195	-2.197881
C	-0.349183	3.182301	1.561083
C	-3.541672	-1.848965	-2.416335
H	4.686242	-1.751590	-1.231394
H	4.206745	-2.274540	0.366732
H	3.705906	0.198621	-2.283296
H	4.825379	-0.153986	1.237974
H	4.107795	1.352059	0.678080
H	5.239374	0.477519	-0.351011
H	3.356837	-3.802551	-1.370478
H	2.005925	-3.069292	-0.524468
H	2.446189	-2.514687	-2.138042
H	1.600128	1.783897	-0.706962
H	3.201902	2.348250	-1.169818
H	1.985131	2.044651	-2.399398
H	-1.343009	-1.424876	2.778876
H	-0.825331	3.386576	-0.923546
H	-2.679404	0.361770	-3.299656
H	-1.606760	2.544213	-3.080803
H	0.571909	3.185817	0.973971
H	-0.093129	3.238975	2.615990
H	-0.949137	4.055470	1.296762
H	-4.336644	-1.234801	-2.844481
H	-2.738033	-1.957887	-3.147767
H	-3.943731	-2.832817	-2.188215
H	0.328705	-0.920053	-0.677334
H	2.063552	-0.345967	-2.070985

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	1.372887
O1	C15	1.335787
O2	C16	1.216642
O3	C18	1.344452
O3	C23	1.417582
O4	C19	1.344903
O4	C24	1.418030
N5	C10	1.303067
N6	H37	1.015073
N6	C15	1.374533
N6	C16	1.364395
C7	C11	1.530167
C7	C9	1.538452
C7	C10	1.505167
C7	C8	1.546365
C8	H25	1.094157
C8	C12	1.521363
C8	H26	1.093560
C9	C13	1.522131
C9	H27	1.094095
C9	H48	1.092303
C10	C14	1.420814
C11	H30	1.091541
C11	H28	1.090048
C11	H29	1.089773
C12	H32	1.090303
C12	H31	1.090778
C12	H33	1.090356
C13	H35	1.090164
C13	H36	1.090607
C13	H34	1.091769
C14	H47	1.075661
C14	C15	1.352485
C16	C17	1.489664
C17	C18	1.395946
C17	C19	1.395960
C18	C20	1.391257
C19	C21	1.392670
C20	H38	1.080502
C20	C22	1.386002
C21	H39	1.080514
C21	C22	1.386064
C22	H40	1.081979
C23	H41	1.092302
C23	H43	1.091895
C23	H42	1.087016
C24	H44	1.092010
C24	H46	1.087040
C24	H45	1.092105

Solvation input


CPCM Dielectric	-0.04403808Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84235445	Eh
Nuclear Repulsion	2251.92061687	Eh
Electronic Energy	-3362.76297132	Eh
One Electron Energy	-5988.57602401	Eh
Two Electron Energy	2625.81305269	Eh
Potential Energy	-2216.86083195	Eh
Kinetic Energy	1106.01847750	Eh
Virial Ratio	2.00436148
Dispersion correction	-0.027702156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39973	-23.23770	1.16203
y	2.03981	-1.37290	0.66691
z	-19.29305	16.40287	-2.89018
μ [Debye]			8.09722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84235445	Eh
Final Single Point Energy	-1110.87005661
CPCM Dielectric	-0.04403808	Eh
Nuclear Repulsion	2251.92061687	Eh
Dispersion correction	-0.027702156	Eh

Report data

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