isoxaben_CONF451_gas

Title:	isoxaben_CONF451_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371524
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_CONF451_gas
O	1.812640	-1.298922	-0.751798
O	-1.152240	1.273006	0.494503
O	-2.349361	-1.771681	1.658417
O	-2.971122	0.971260	-2.068423
N	3.115188	-0.895411	-0.586717
N	-0.334417	-0.654837	-0.371009
C	4.305857	1.026658	0.352178
C	4.215375	2.437753	-0.264803
C	4.363941	1.188820	1.885770
C	3.061159	0.263724	-0.001732
C	5.556106	0.306043	-0.150979
C	4.066787	2.488596	-1.778265
C	4.392380	-0.104722	2.686481
C	1.718430	0.667653	0.241715
C	1.001952	-0.367299	-0.260524
C	-1.343554	0.177311	0.030220
C	-2.708899	-0.402890	-0.175580
C	-3.204567	-1.370786	0.702214
C	-3.505271	0.071787	-1.207329
C	-4.502344	-1.844368	0.547172
C	-4.802924	-0.402302	-1.371099
C	-5.284041	-1.352563	-0.490266
C	-2.800193	-2.672971	2.639429
C	-3.391588	2.311294	-1.877708
H	3.374566	2.968336	0.192366
H	5.111563	2.990839	0.033403
H	5.249970	1.785555	2.124388
H	5.652993	-0.692320	0.271840
H	6.444909	0.878199	0.122386
H	5.550585	0.186431	-1.233103
H	4.927472	2.060564	-2.291286
H	3.178908	1.953664	-2.115927
H	3.971454	3.521410	-2.113925
H	3.517836	-0.723675	2.485179
H	5.277156	-0.703229	2.471520
H	4.401148	0.112173	3.754865
H	-0.579522	-1.544521	-0.776874
H	-4.914114	-2.589955	1.212362
H	-5.411469	-0.044385	-2.190833
H	-6.289982	-1.731721	-0.612186
H	-3.078891	-3.641105	2.212937
H	-3.651092	-2.275102	3.199640
H	-1.969707	-2.821422	3.324943
H	-4.473149	2.420379	-2.000956
H	-3.106727	2.680528	-0.890206
H	-2.892014	2.909002	-2.637031
H	1.354462	1.566693	0.701587
H	3.505868	1.786513	2.208236

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	1.373573
O1	C15	1.329092
O2	C16	1.205283
O3	C23	1.406399
O3	C18	1.344031
O4	C24	1.417341
O4	C19	1.354935
N5	C10	1.299508
N6	H37	1.008137
N6	C16	1.368142
N6	C15	1.371411
C7	C9	1.543235
C7	C8	1.542738
C7	C11	1.528259
C7	C10	1.502196
C8	H26	1.094524
C8	C12	1.521588
C8	H25	1.094295
C9	H27	1.094568
C9	H48	1.094308
C9	C13	1.521577
C10	C14	1.423147
C11	H29	1.091816
C11	H30	1.088729
C11	H28	1.088527
C12	H31	1.089578
C12	H33	1.090165
C12	H32	1.090182
C13	H36	1.090213
C13	H34	1.090162
C13	H35	1.089609
C14	H47	1.073419
C14	C15	1.355253
C16	C17	1.497716
C17	C19	1.387095
C17	C18	1.397509
C18	C20	1.390159
C19	C21	1.391217
C20	H38	1.080709
C20	C22	1.388956
C21	H39	1.081848
C21	C22	1.382149
C22	H40	1.081916
C23	H43	1.087048
C23	H42	1.093693
C23	H41	1.094007
C24	H46	1.087842
C24	H44	1.094013
C24	H45	1.092080

Total SCF energy

	Value	Units
Total Energy	-1110.82901449	Eh
Nuclear Repulsion	2106.31643265	Eh
Electronic Energy	-3217.14544714	Eh
One Electron Energy	-5697.11492107	Eh
Two Electron Energy	2479.96947393	Eh
Potential Energy	-2216.91790357	Eh
Kinetic Energy	1106.08888908	Eh
Virial Ratio	2.00428548
Dispersion correction	-0.022870956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31103	-24.87098	-1.55995
y	9.98905	-10.37463	-0.38558
z	6.87402	-6.31378	0.56024
μ [Debye]			4.32553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82901449	Eh
Final Single Point Energy	-1110.85188545
Nuclear Repulsion	2106.31643265	Eh
Dispersion correction	-0.022870956	Eh

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