dinoseb_CONF6_water

Title:	dinoseb_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dinoseb_CONF6_water
O	-0.495242	-2.479803	-0.162305
O	3.488516	-1.544460	-0.114116
O	1.994988	-3.059540	-0.168159
O	0.294537	3.652672	0.037348
O	2.342476	3.055292	0.016159
N	2.334481	-1.886339	-0.130518
N	1.158175	2.805788	0.009863
C	-2.507619	-0.528815	-0.103652
C	-1.029732	-0.209094	-0.084861
C	-3.208577	0.051547	1.132488
C	-3.128931	-0.039053	-1.411274
C	-0.062556	-1.235527	-0.117976
C	-0.607752	1.099932	-0.047056
C	-4.627490	-0.467832	1.310972
C	1.304712	-0.879460	-0.102208
C	0.749615	1.419847	-0.032418
C	1.714002	0.443311	-0.058914
H	-2.632319	-1.611623	-0.063215
H	-3.221727	1.143828	1.070827
H	-2.625063	-0.199918	2.021709
H	-3.069813	1.047602	-1.497545
H	-2.622303	-0.471853	-2.274336
H	-4.179830	-0.320605	-1.476183
H	-1.347354	1.889302	-0.029414
H	-5.080040	-0.053665	2.212354
H	-5.273744	-0.202838	0.473696
H	-4.638486	-1.555175	1.406901
H	2.764955	0.690887	-0.046531
H	0.268796	-3.091295	-0.175037

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	H29	0.978692
O1	C12	1.318107
O2	N6	1.203722
O3	N6	1.221914
O4	N7	1.209892
O5	N7	1.210314
N6	C15	1.440497
N7	C16	1.445525
C8	C9	1.512192
C8	H18	1.090715
C8	C11	1.528323
C8	C10	1.534993
C9	C12	1.410706
C9	C13	1.375880
C10	H20	1.092903
C10	H19	1.094099
C10	C14	1.521488
C11	H21	1.091676
C11	H22	1.090350
C11	H23	1.089896
C12	C15	1.412959
C13	C16	1.394634
C13	H24	1.081863
C14	H27	1.091622
C14	H26	1.090366
C14	H25	1.090333
C15	C17	1.385322
C16	C17	1.372722
C17	H28	1.079791

Solvation input


CPCM Dielectric	-0.02569617Eh
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	-873.83956019	Eh
Nuclear Repulsion	1242.19124893	Eh
Electronic Energy	-2116.03080913	Eh
One Electron Energy	-3655.82410800	Eh
Two Electron Energy	1539.79329887	Eh
Potential Energy	-1744.29168165	Eh
Kinetic Energy	870.45212145	Eh
Virial Ratio	2.00389159
Dispersion correction	-0.012166597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.66368	27.61725	-2.04643
y	-2.56499	1.37952	-1.18547
z	1.53928	-1.55404	-0.01476
μ [Debye]			6.01146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.83956019	Eh
Final Single Point Energy	-873.85172679
CPCM Dielectric	-0.02569617	Eh
Nuclear Repulsion	1242.19124893	Eh
Dispersion correction	-0.012166597	Eh

Report data

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