dinoseb_CONF5_water

Title:	dinoseb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370203
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_CONF5_water
O	-0.550244	-2.432703	-0.107287
O	3.451537	-1.572931	0.039906
O	1.930606	-3.060525	-0.018620
O	0.353628	3.682674	-0.121213
O	2.389020	3.050465	-0.021900
N	2.292153	-1.893624	-0.009472
N	1.202171	2.821016	-0.081027
C	-2.515823	-0.462370	-0.243194
C	-1.036579	-0.153949	-0.197902
C	-3.092816	-0.358168	1.177270
C	-3.255510	0.427354	-1.238650
C	-0.089649	-1.198150	-0.120811
C	-0.590942	1.146568	-0.178351
C	-4.546371	-0.793051	1.279682
C	1.282483	-0.867809	-0.062215
C	0.770607	1.441767	-0.103709
C	1.715862	0.448408	-0.052007
H	-2.644600	-1.493157	-0.579081
H	-2.987700	0.674316	1.525144
H	-2.488081	-0.971427	1.850786
H	-2.777683	0.405785	-2.218520
H	-4.279463	0.080053	-1.371021
H	-3.306888	1.466591	-0.910326
H	-1.311909	1.951028	-0.222146
H	-5.210946	-0.149780	0.702444
H	-4.679581	-1.815745	0.921697
H	-4.884860	-0.760685	2.315794
H	2.770132	0.676844	-0.003631
H	0.198194	-3.061964	-0.069752

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	1.317745
O1	H29	0.978539
O2	N6	1.203932
O3	N6	1.221662
O4	N7	1.209998
O5	N7	1.210270
N6	C15	1.440317
N7	C16	1.445368
C8	C9	1.511733
C8	C10	1.536716
C8	H18	1.091753
C8	C11	1.526328
C9	C12	1.411728
C9	C13	1.374889
C10	C14	1.520669
C10	H20	1.093350
C10	H19	1.094572
C11	H23	1.091077
C11	H21	1.090380
C11	H22	1.089321
C12	C15	1.412553
C13	C16	1.395181
C13	H24	1.081142
C14	H25	1.090257
C14	H27	1.090482
C14	H26	1.091696
C15	C17	1.385766
C16	C17	1.372203
C17	H28	1.079819

Solvation input


CPCM Dielectric	-0.02549398Eh
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	-873.83997151	Eh
Nuclear Repulsion	1243.35697278	Eh
Electronic Energy	-2117.19694429	Eh
One Electron Energy	-3658.17821673	Eh
Two Electron Energy	1540.98127244	Eh
Potential Energy	-1744.29211366	Eh
Kinetic Energy	870.45214215	Eh
Virial Ratio	2.00389203
Dispersion correction	-0.012267169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.60537	27.52889	-2.07647
y	-2.82219	1.63295	-1.18924
z	1.81049	-1.86483	-0.05433
μ [Debye]			6.08387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.83997151	Eh
Final Single Point Energy	-873.85223868
CPCM Dielectric	-0.02549398	Eh
Nuclear Repulsion	1243.35697278	Eh
Dispersion correction	-0.012267169	Eh

Report data

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