Bendiocarb_CONF5_octanol

Title:	Bendiocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387299
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_CONF5_octanol
O	0.772249	1.234868	-0.352441
O	2.825462	0.366272	0.188772
O	-1.602338	-0.374697	-0.813470
O	-2.302080	-0.501637	1.332233
N	-3.647557	0.302510	-0.322526
C	2.132019	1.605490	-0.044306
C	0.694256	-0.106632	-0.258553
C	1.930709	-0.638404	0.066481
C	2.148120	2.432814	1.220462
C	2.741181	2.301936	-1.238029
C	-0.395930	-0.918862	-0.447890
C	2.128858	-1.987956	0.225355
C	-0.225825	-2.295539	-0.291394
C	1.015236	-2.814020	0.035163
C	-2.521517	-0.208966	0.178681
C	-4.809694	0.602436	0.476483
H	3.172437	2.683817	1.495560
H	1.603539	3.365198	1.071213
H	1.689276	1.892479	2.049642
H	2.705661	1.667153	-2.124487
H	2.204677	3.226226	-1.453286
H	3.780994	2.557796	-1.036257
H	3.097765	-2.395316	0.480974
H	-1.072951	-2.953650	-0.436769
H	1.127455	-3.883480	0.151349
H	-3.684259	0.511856	-1.308288
H	-5.683871	0.075085	0.095548
H	-5.022890	1.671766	0.471087
H	-4.648530	0.293023	1.505003

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	1.347041
O1	C6	1.442665
O2	C6	1.439045
O2	C8	1.350893
O3	C11	1.373020
O3	C15	1.362615
O4	C15	1.210162
N5	H26	1.008414
N5	C16	1.441851
N5	C15	1.334460
C6	C10	1.510328
C6	C9	1.511411
C7	C11	1.372615
C7	C8	1.384646
C8	C12	1.373242
C9	H19	1.090889
C9	H18	1.090038
C9	H17	1.089911
C10	H22	1.089673
C10	H21	1.090176
C10	H20	1.090880
C11	C13	1.395946
C12	C14	1.399539
C12	H23	1.081695
C13	C14	1.384086
C13	H24	1.082528
C14	H25	1.081590
C16	H27	1.089677
C16	H28	1.090389
C16	H29	1.086077

Solvation input


CPCM Dielectric	-0.02712700Eh
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	-782.76330303	Eh
Nuclear Repulsion	1136.69846696	Eh
Electronic Energy	-1919.46176998	Eh
One Electron Energy	-3324.44121235	Eh
Two Electron Energy	1404.97944236	Eh
Potential Energy	-1562.28054021	Eh
Kinetic Energy	779.51723719	Eh
Virial Ratio	2.00416420
Dispersion correction	-0.011183435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78524	0.32524	-0.46000
y	8.17144	-7.12161	1.04983
z	0.83936	-1.93859	-1.09922
μ [Debye]			4.03661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.76330303	Eh
Final Single Point Energy	-782.77448646
CPCM Dielectric	-0.027127	Eh
Nuclear Repulsion	1136.69846696	Eh
Dispersion correction	-0.011183435	Eh

Report data

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