Bendiocarb_CONF5_water

Title:	Bendiocarb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387295
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_water
O	0.772518	1.236800	-0.351429
O	2.827828	0.366750	0.190913
O	-1.603143	-0.373743	-0.820268
O	-2.297813	-0.498204	1.329315
N	-3.650095	0.301099	-0.323480
C	2.134667	1.607647	-0.043495
C	0.694668	-0.107388	-0.257465
C	1.929887	-0.639883	0.068507
C	2.150538	2.435528	1.219808
C	2.743523	2.302521	-1.237197
C	-0.394731	-0.919889	-0.449601
C	2.127362	-1.989531	0.227308
C	-0.226994	-2.296332	-0.292740
C	1.013604	-2.815211	0.035951
C	-2.524054	-0.207368	0.172952
C	-4.811594	0.600432	0.479682
H	3.174950	2.687737	1.491791
H	1.605833	3.366881	1.067742
H	1.692992	1.895486	2.049400
H	2.708142	1.667299	-2.122824
H	2.207114	3.226714	-1.450677
H	3.782521	2.558473	-1.033256
H	3.095430	-2.397710	0.483248
H	-1.074259	-2.953271	-0.440516
H	1.125427	-3.884383	0.151758
H	-3.692459	0.507948	-1.309719
H	-5.685271	0.074535	0.098613
H	-5.023699	1.668860	0.474961
H	-4.650432	0.289769	1.507028

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	1.349715
O1	C6	1.444922
O2	C6	1.440571
O2	C8	1.354471
O3	C11	1.376927
O3	C15	1.364640
O4	C15	1.213650
N5	H26	1.008587
N5	C16	1.443520
N5	C15	1.331522
C6	C10	1.509463
C6	C9	1.510488
C7	C11	1.372539
C7	C8	1.384043
C8	C12	1.373231
C9	H19	1.090512
C9	H18	1.089608
C9	H17	1.089497
C10	H22	1.089321
C10	H21	1.089698
C10	H20	1.090456
C11	C13	1.395470
C12	C14	1.399579
C12	H23	1.081328
C13	C14	1.384325
C13	H24	1.082250
C14	H25	1.081224
C16	H27	1.088620
C16	H28	1.089288
C16	H29	1.085322

Solvation input


CPCM Dielectric	-0.03337170Eh
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	-782.76046320	Eh
Nuclear Repulsion	1136.13343496	Eh
Electronic Energy	-1918.89389815	Eh
One Electron Energy	-3323.49770072	Eh
Two Electron Energy	1404.60380257	Eh
Potential Energy	-1562.25536060	Eh
Kinetic Energy	779.49489741	Eh
Virial Ratio	2.00418934
Dispersion correction	-0.011180180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79088	0.28864	-0.50224
y	8.16462	-7.10069	1.06393
z	0.85046	-2.03609	-1.18563
μ [Debye]			4.24558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.7604632	Eh
Final Single Point Energy	-782.77164337
CPCM Dielectric	-0.0333717	Eh
Nuclear Repulsion	1136.13343496	Eh
Dispersion correction	-0.011180180	Eh

Report data

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