Isoprocarb_CONF1_gas

Title:	Isoprocarb_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382885
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Isoprocarb_CONF1_gas
O	0.865885	0.632027	-0.842156
O	1.672726	0.440893	1.264215
N	3.032703	0.329472	-0.562385
C	-0.627995	-1.785342	-0.204499
C	-1.182195	-0.382674	-0.093946
C	-1.481978	-2.655768	-1.126107
C	-0.484371	-2.420922	1.178776
C	-0.427046	0.751184	-0.373986
C	-2.498939	-0.177897	0.314633
C	-0.952282	2.028477	-0.261558
C	-3.040640	1.090239	0.432795
C	-2.264902	2.201560	0.139685
C	1.852246	0.465059	0.076718
C	4.282189	0.161275	0.130027
H	0.367105	-1.735527	-0.651012
H	-2.481227	-2.820360	-0.719971
H	-1.021385	-3.636288	-1.255944
H	-1.594726	-2.204174	-2.111745
H	-1.455632	-2.535473	1.663519
H	0.144190	-1.812313	1.826705
H	-0.036981	-3.413419	1.101355
H	-3.116923	-1.036256	0.548715
H	-0.328196	2.881407	-0.494558
H	-4.067773	1.210317	0.750615
H	-2.676370	3.198088	0.227035
H	3.038185	0.396081	-1.565170
H	4.804718	-0.729900	-0.219468
H	4.087786	0.046633	1.192402
H	4.938300	1.022947	-0.005702

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	C8	1.380236
O1	C13	1.358350
O2	C13	1.201233
N3	H26	1.005010
N3	C14	1.438381
N3	C13	1.349191
C4	C7	1.529065
C4	C5	1.512229
C4	C6	1.528493
C4	H15	1.091824
C5	C9	1.393802
C5	C8	1.390793
C6	H16	1.091117
C6	H17	1.091065
C6	H18	1.090014
C7	H20	1.088718
C7	H21	1.091422
C7	H19	1.091534
C8	C10	1.385637
C9	C11	1.384042
C9	H22	1.083272
C10	C12	1.383447
C10	H23	1.082249
C11	H24	1.081864
C11	C12	1.386621
C12	H25	1.081667
C14	H28	1.086083
C14	H27	1.090585
C14	H29	1.091505

Total SCF energy

	Value	Units
Total Energy	-633.49411465	Eh
Nuclear Repulsion	911.98779150	Eh
Electronic Energy	-1545.48190614	Eh
One Electron Energy	-2669.83779613	Eh
Two Electron Energy	1124.35588999	Eh
Potential Energy	-1264.21821647	Eh
Kinetic Energy	630.72410183	Eh
Virial Ratio	2.00439180
Dispersion correction	-0.011826826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49302	0.09293	0.58594
y	-10.59276	10.45255	-0.14021
z	0.14684	-0.98499	-0.83815
μ [Debye]			2.62371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.49411465	Eh
Final Single Point Energy	-633.50594147
Nuclear Repulsion	911.9877915	Eh
Dispersion correction	-0.011826826	Eh

Report data

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