isoproturon_CONF2_water

Title:	isoproturon_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402784
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
isoproturon_CONF2_water
O	-2.473548	1.655722	-0.000998
N	-1.589552	-0.445157	0.001999
N	-3.865881	-0.139394	0.000542
C	4.095365	0.309561	-0.000189
C	2.595388	0.135627	0.000084
C	4.729992	-0.285538	-1.256080
C	4.729631	-0.281786	1.257650
C	1.739925	1.229008	-0.001714
C	2.005560	-1.128247	0.002435
C	-0.220619	-0.170841	0.001243
C	0.355599	1.098464	-0.001308
C	0.632427	-1.280315	0.003089
C	-2.638082	0.437347	0.000471
C	-5.057474	0.682521	-0.000934
C	-4.066750	-1.575217	-0.000440
H	4.299505	1.384688	-0.001828
H	4.587553	-1.367061	-1.302487
H	5.804897	-0.097094	-1.271073
H	4.304402	0.145395	-2.163010
H	4.304510	0.152777	2.163048
H	5.804689	-0.094173	1.271922
H	4.586205	-1.363016	1.307774
H	2.157128	2.229412	-0.003746
H	2.620714	-2.020368	0.003698
H	-0.252401	1.986972	-0.002591
H	0.210537	-2.279056	0.005561
H	-1.803664	-1.429476	0.006180
H	-5.665239	0.479495	-0.884010
H	-4.797938	1.735199	-0.003616
H	-5.664873	0.483985	0.883456
H	-5.133894	-1.778249	0.002761
H	-3.648863	-2.055261	0.886999
H	-3.653724	-2.054162	-0.890970

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	C13	1.229435
N2	C10	1.396147
N2	H27	1.007346
N2	C13	1.370486
N3	C14	1.447564
N3	C13	1.356510
N3	C15	1.449806
C4	C5	1.510028
C4	H16	1.094337
C4	C6	1.527795
C4	C7	1.527790
C5	C8	1.388273
C5	C9	1.394733
C6	H18	1.091401
C6	H17	1.091849
C6	H19	1.090574
C7	H21	1.091399
C7	H22	1.091852
C7	H20	1.090559
C8	C11	1.390468
C8	H23	1.083914
C9	C12	1.381528
C9	H24	1.083649
C10	C11	1.393976
C10	C12	1.399508
C11	H25	1.076621
C12	H26	1.084196
C14	H30	1.091098
C14	H29	1.084203
C14	H28	1.091064
C15	H31	1.086291
C15	H33	1.092256
C15	H32	1.092071

Solvation input


CPCM Dielectric	-0.03152786Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-652.94298073	Eh
Nuclear Repulsion	969.47066708	Eh
Electronic Energy	-1622.41364781	Eh
One Electron Energy	-2808.57622178	Eh
Two Electron Energy	1186.16257398	Eh
Potential Energy	-1302.89427978	Eh
Kinetic Energy	649.95129905	Eh
Virial Ratio	2.00460293
Dispersion correction	-0.012076035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57295	-8.39815	-0.82519
y	-5.74436	3.29781	-2.44655
z	0.00105	0.00220	0.00325
μ [Debye]			6.56285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-652.94298073	Eh
Final Single Point Energy	-652.95505676
CPCM Dielectric	-0.03152786	Eh
Nuclear Repulsion	969.47066708	Eh
Dispersion correction	-0.012076035	Eh

Report data

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