dinoseb_CONF7_water

Title:	dinoseb_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370201
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_CONF7_water
O	-0.660043	-2.253491	0.195722
O	3.348166	-1.614490	-0.310964
O	1.766899	-3.015673	-0.059404
O	0.554802	3.803959	-0.024939
O	2.540896	3.063433	-0.268995
N	2.182837	-1.869840	-0.149184
N	1.351677	2.898106	-0.118090
C	-2.525992	-0.121071	0.396235
C	-1.033159	0.051322	0.209078
C	-3.200233	-0.817161	-0.795543
C	-2.876434	-0.754303	1.743507
C	-0.145760	-1.044987	0.116877
C	-0.515061	1.323093	0.130168
C	-4.713767	-0.655221	-0.788734
C	1.233862	-0.789846	-0.054573
C	0.852061	1.544167	-0.041250
C	1.736054	0.500027	-0.135791
H	-2.926232	0.897341	0.419665
H	-2.953122	-1.879593	-0.812124
H	-2.804315	-0.390917	-1.720918
H	-3.946648	-0.670825	1.932295
H	-2.617685	-1.810992	1.793660
H	-2.366112	-0.242019	2.559807
H	-1.193309	2.162019	0.204352
H	-5.000726	0.397995	-0.780966
H	-5.152553	-1.108895	-1.677954
H	-5.175720	-1.131133	0.076780
H	2.794899	0.666768	-0.267619
H	0.051333	-2.922101	0.123954

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	1.315745
O1	H29	0.978900
O2	N6	1.203897
O3	N6	1.222292
O4	N7	1.210065
O5	N7	1.210102
N6	C15	1.440796
N7	C16	1.445224
C8	C9	1.514364
C8	H18	1.094488
C8	C11	1.529357
C8	C10	1.536059
C9	C12	1.413461
C9	C13	1.375519
C10	C14	1.522188
C10	H19	1.090917
C10	H20	1.093048
C11	H22	1.089063
C11	H21	1.089939
C11	H23	1.090509
C12	C15	1.413453
C13	C16	1.395450
C13	H24	1.081351
C14	H25	1.091636
C14	H27	1.090416
C14	H26	1.090443
C15	C17	1.386566
C16	C17	1.371353
C17	H28	1.079969

Solvation input


CPCM Dielectric	-0.02513252Eh
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	-873.83783923	Eh
Nuclear Repulsion	1243.64865775	Eh
Electronic Energy	-2117.48649698	Eh
One Electron Energy	-3658.80277769	Eh
Two Electron Energy	1541.31628071	Eh
Potential Energy	-1744.28491733	Eh
Kinetic Energy	870.44707810	Eh
Virial Ratio	2.00389542
Dispersion correction	-0.012422812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.43175	27.35023	-2.08152
y	-5.60138	4.53074	-1.07064
z	1.72841	-1.49727	0.23113
μ [Debye]			5.97859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.83783923	Eh
Final Single Point Energy	-873.85026205
CPCM Dielectric	-0.02513252	Eh
Nuclear Repulsion	1243.64865775	Eh
Dispersion correction	-0.012422812	Eh

Report data

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