propamocarb_CONF560_water

Title:	propamocarb_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397848
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF560_water
O	-2.230875	0.673193	-0.968220
O	-1.552370	1.729332	0.910168
N	3.048692	-1.490253	0.435528
N	-0.121195	1.315503	-0.807563
C	1.799960	0.671427	0.655747
C	2.384773	-0.395183	-0.257515
C	1.077907	1.761227	-0.128170
C	4.233772	-1.031086	1.135136
C	3.429742	-2.503667	-0.528986
C	-3.571918	0.568075	-0.473133
C	-3.759007	-0.568560	0.511728
C	-1.314281	1.264854	-0.192998
C	-3.387434	-1.932898	-0.047691
H	1.113285	0.222015	1.378260
H	2.589833	1.160467	1.230649
H	3.069761	0.091832	-0.974970
H	1.579259	-0.830802	-0.855462
H	0.815895	2.585096	0.533879
H	1.747206	2.177063	-0.883506
H	-0.012008	0.804758	-1.670610
H	4.962765	-0.539324	0.472457
H	4.735900	-1.876149	1.607298
H	3.979954	-0.329232	1.928390
H	4.131744	-2.134815	-1.292715
H	2.549176	-2.885560	-1.047249
H	3.905903	-3.345712	-0.024971
H	-4.173725	0.391519	-1.365031
H	-3.892760	1.518354	-0.042651
H	-3.203475	-0.372240	1.430617
H	-4.816282	-0.561338	0.790044
H	-3.591582	-2.717041	0.681822
H	-3.961083	-2.163803	-0.947398
H	-2.328774	-1.996707	-0.302338

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	C10	1.433373
O1	C12	1.338348
O2	C12	1.220410
N3	C8	1.450759
N3	C9	1.449998
N3	C6	1.456117
N4	C7	1.448479
N4	C12	1.343023
N4	H20	1.008778
C5	C7	1.524320
C5	H15	1.092507
C5	H14	1.093398
C5	C6	1.521089
C6	H16	1.105049
C6	H17	1.093690
C7	H19	1.091519
C7	H18	1.088907
C8	H21	1.101092
C8	H22	1.090505
C8	H23	1.089162
C9	H26	1.090780
C9	H24	1.100973
C9	H25	1.090796
C10	H28	1.091460
C10	C11	1.515550
C10	H27	1.090333
C11	H30	1.093317
C11	H29	1.091565
C11	C13	1.520669
C13	H33	1.090723
C13	H32	1.091725
C13	H31	1.090296

Solvation input


CPCM Dielectric	-0.02783738Eh
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	-615.05998875	Eh
Nuclear Repulsion	849.71439613	Eh
Electronic Energy	-1464.77438488	Eh
One Electron Energy	-2521.23187084	Eh
Two Electron Energy	1056.45748595	Eh
Potential Energy	-1227.25262665	Eh
Kinetic Energy	612.19263790	Eh
Virial Ratio	2.00468374
Dispersion correction	-0.011751876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.54399	-7.81058	0.73341
y	-10.00823	9.47768	-0.53056
z	0.34309	-1.76153	-1.41844
μ [Debye]			4.27699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05998875	Eh
Final Single Point Energy	-615.07174063
CPCM Dielectric	-0.02783738	Eh
Nuclear Repulsion	849.71439613	Eh
Dispersion correction	-0.011751876	Eh

Report data

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