dinoseb_CONF1_octanol

Title:	dinoseb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370214
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_CONF1_octanol
O	-0.646686	-2.449528	-0.304854
O	1.818402	-3.085313	-0.059725
O	3.330059	-1.606364	0.172709
O	0.246908	3.661002	-0.015452
O	2.271532	3.022923	0.202063
N	2.178933	-1.920529	0.024186
N	1.092366	2.799943	0.056866
C	-2.608696	-0.448298	-0.478734
C	-1.131520	-0.168863	-0.306262
C	-3.398848	-0.003970	0.757676
C	-3.145566	0.211108	-1.747448
C	-0.191433	-1.217180	-0.223766
C	-0.688233	1.129979	-0.210769
C	-2.968483	-0.692338	2.042952
C	1.173903	-0.890562	-0.057032
C	0.664321	1.420703	-0.040715
C	1.604699	0.423529	0.035342
H	-2.753404	-1.524121	-0.586168
H	-4.456169	-0.211591	0.571269
H	-3.320026	1.081908	0.872809
H	-4.192248	-0.058594	-1.896485
H	-3.093567	1.300406	-1.697544
H	-2.592176	-0.110461	-2.630702
H	-1.408200	1.935920	-0.265111
H	-3.599156	-0.385706	2.878477
H	-3.043002	-1.778254	1.958277
H	-1.938459	-0.451167	2.312432
H	2.653265	0.647985	0.165862
H	0.099972	-3.079045	-0.239986

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	C12	1.316249
O1	H29	0.978774
O2	N6	1.222189
O3	N6	1.202435
O4	N7	1.208905
O5	N7	1.208815
N6	C15	1.441358
N7	C16	1.447428
C8	C9	1.513235
C8	H18	1.090815
C8	C11	1.527312
C8	C10	1.533127
C9	C12	1.410510
C9	C13	1.375723
C10	H20	1.094806
C10	H19	1.093518
C10	C14	1.520197
C11	H23	1.090773
C11	H22	1.091680
C11	H21	1.091098
C12	C15	1.413726
C13	C16	1.393858
C13	H24	1.082057
C14	H26	1.091758
C14	H27	1.091665
C14	H25	1.090813
C15	C17	1.385985
C16	C17	1.372753
C17	H28	1.080235

Solvation input


CPCM Dielectric	-0.02109538Eh
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	-873.84549963	Eh
Nuclear Repulsion	1256.91396042	Eh
Electronic Energy	-2130.75946004	Eh
One Electron Energy	-3685.37098426	Eh
Two Electron Energy	1554.61152422	Eh
Potential Energy	-1744.30498417	Eh
Kinetic Energy	870.45948455	Eh
Virial Ratio	2.00388992
Dispersion correction	-0.012796872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.90098	23.91815	-1.98283
y	-2.44897	1.38140	-1.06757
z	1.36570	-1.59662	-0.23092
μ [Debye]			5.75403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.84549963	Eh
Final Single Point Energy	-873.8582965
CPCM Dielectric	-0.02109538	Eh
Nuclear Repulsion	1256.91396042	Eh
Dispersion correction	-0.012796872	Eh

Report data

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