Bendiocarb_CONF1_octanol

Title:	Bendiocarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387302
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H13NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Bendiocarb_CONF1_octanol
O	0.555938	1.021528	0.480706
O	2.698892	0.438991	-0.081400
O	-1.649312	-0.900383	0.691025
O	-1.942175	0.282731	-1.213305
N	-3.500248	0.278402	0.450748
C	1.839287	1.575324	0.123481
C	0.624871	-0.302332	0.242506
C	1.917475	-0.663647	-0.091441
C	2.361000	2.397498	1.274911
C	1.704137	2.346489	-1.170344
C	-0.377605	-1.239843	0.309184
C	2.270333	-1.965400	-0.355274
C	-0.051606	-2.568853	0.039747
C	1.251031	-2.919926	-0.276566
C	-2.348392	-0.064127	-0.127855
C	-4.470085	1.156172	-0.155737
H	1.693387	3.235681	1.473267
H	2.444450	1.796692	2.180944
H	3.343523	2.803720	1.035427
H	1.319082	1.712297	-1.970646
H	1.022223	3.186801	-1.039810
H	2.671030	2.743972	-1.479031
H	3.285542	-2.241024	-0.606581
H	-0.826182	-3.323280	0.089201
H	1.484523	-3.956991	-0.475970
H	-3.702900	-0.085518	1.368984
H	-4.081949	1.559564	-1.086531
H	-4.694396	1.990140	0.508687
H	-5.398896	0.627337	-0.371389

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	C7	1.346884
O1	C6	1.442666
O2	C8	1.351490
O2	C6	1.439496
O3	C11	1.370501
O3	C15	1.363305
O4	C15	1.209762
N5	C16	1.441835
N5	H26	1.008297
N5	C15	1.333747
C6	C9	1.507961
C6	C10	1.512265
C7	C11	1.374166
C7	C8	1.383074
C8	C12	1.374292
C9	H18	1.090334
C9	H17	1.089772
C9	H19	1.089826
C10	H21	1.090032
C10	H20	1.091307
C10	H22	1.090029
C11	C13	1.394682
C12	C14	1.398675
C12	H23	1.081560
C13	H24	1.082393
C13	C14	1.385702
C14	H25	1.081566
C16	H28	1.089623
C16	H27	1.086164
C16	H29	1.090350

Solvation input


CPCM Dielectric	-0.02641606Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.76380632	Eh
Nuclear Repulsion	1150.90934862	Eh
Electronic Energy	-1933.67315493	Eh
One Electron Energy	-3353.05929936	Eh
Two Electron Energy	1419.38614442	Eh
Potential Energy	-1562.28649046	Eh
Kinetic Energy	779.52268414	Eh
Virial Ratio	2.00415783
Dispersion correction	-0.011547146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42140	0.69993	-0.72147
y	9.41431	-8.82321	0.59111
z	-0.44412	1.51267	1.06856
μ [Debye]			3.60518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.76380632	Eh
Final Single Point Energy	-782.77535346
CPCM Dielectric	-0.02641606	Eh
Nuclear Repulsion	1150.90934862	Eh
Dispersion correction	-0.011547146	Eh

Report data

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