dinoseb_CONF2_water

Title:	dinoseb_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370206
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_CONF2_water
O	-0.762871	-2.289529	0.239088
O	3.244491	-1.628561	-0.269403
O	1.671452	-3.039670	-0.020562
O	0.430989	3.774547	0.088675
O	2.417232	3.043269	-0.181132
N	2.081366	-1.891455	-0.102413
N	1.230367	2.872317	-0.018193
C	-2.628812	-0.169870	0.510689
C	-1.139478	0.012593	0.306963
C	-3.336387	-0.820657	-0.684433
C	-2.973116	-0.865482	1.827221
C	-0.250017	-1.078986	0.184314
C	-0.627919	1.287390	0.234519
C	-3.098342	-0.095334	-1.999027
C	1.127835	-0.816652	0.009230
C	0.736640	1.515935	0.052349
C	1.624085	0.476227	-0.058917
H	-3.030159	0.845418	0.583798
H	-4.406493	-0.817734	-0.460595
H	-3.054125	-1.870049	-0.779984
H	-2.470889	-0.390058	2.670179
H	-4.047159	-0.794490	2.003682
H	-2.712761	-1.922241	1.830593
H	-1.309129	2.122150	0.324532
H	-3.385697	0.955450	-1.929861
H	-2.051364	-0.131233	-2.303090
H	-3.684607	-0.543024	-2.801920
H	2.681606	0.648835	-0.193931
H	-0.053427	-2.957553	0.152712

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	1.315840
O1	H29	0.978278
O2	N6	1.204101
O3	N6	1.221936
O4	N7	1.210143
O5	N7	1.210133
N6	C15	1.441141
N7	C16	1.445169
C8	C9	1.514237
C8	H18	1.094182
C8	C11	1.528292
C8	C10	1.533787
C9	C12	1.413410
C9	C13	1.375517
C10	H19	1.093270
C10	H20	1.090883
C10	C14	1.520170
C11	H21	1.090339
C11	H23	1.088364
C11	H22	1.090755
C12	C15	1.413488
C13	C16	1.395507
C13	H24	1.081191
C14	H26	1.090828
C14	H25	1.091560
C14	H27	1.090307
C15	C17	1.386522
C16	C17	1.371471
C17	H28	1.079987

Solvation input


CPCM Dielectric	-0.02523506Eh
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	-873.83862793	Eh
Nuclear Repulsion	1257.49037002	Eh
Electronic Energy	-2131.32899795	Eh
One Electron Energy	-3686.46523179	Eh
Two Electron Energy	1555.13623383	Eh
Potential Energy	-1744.28973256	Eh
Kinetic Energy	870.45110463	Eh
Virial Ratio	2.00389169
Dispersion correction	-0.012980237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87806	23.77674	-2.10132
y	-4.54836	3.45683	-1.09153
z	-0.83688	1.08537	0.24849
μ [Debye]			6.05179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.83862793	Eh
Final Single Point Energy	-873.85160817
CPCM Dielectric	-0.02523506	Eh
Nuclear Repulsion	1257.49037002	Eh
Dispersion correction	-0.012980237	Eh

Report data

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