propamocarb_CONF211_water

Title:	propamocarb_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397897
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_CONF211_water
O	-2.093931	-0.054043	-1.122788
O	-1.510976	1.882462	-0.106533
N	2.985497	-1.030488	0.034152
N	0.021708	0.580154	-1.159423
C	1.607445	0.947459	0.729460
C	1.969128	-0.515647	0.938587
C	1.183124	1.306189	-0.688023
C	3.205296	-2.436168	0.305009
C	4.231764	-0.303436	0.163942
C	-3.475558	0.081658	-0.767886
C	-3.827533	-0.741664	0.454376
C	-1.216273	0.878045	-0.732087
C	-3.171294	-0.285718	1.749049
H	0.799420	1.188648	1.424646
H	2.440233	1.597009	1.009208
H	1.069523	-1.125203	0.814005
H	2.274878	-0.642925	1.991538
H	0.982062	2.375059	-0.752663
H	1.991575	1.108956	-1.389203
H	0.170571	-0.337119	-1.550342
H	3.578252	-2.629754	1.322363
H	3.931757	-2.847896	-0.396947
H	2.276180	-2.994505	0.182743
H	4.987660	-0.748869	-0.483889
H	4.630513	-0.304597	1.190264
H	4.119781	0.734993	-0.147036
H	-4.029523	-0.281752	-1.633301
H	-3.737643	1.130749	-0.624982
H	-4.914555	-0.690261	0.557558
H	-3.590804	-1.791788	0.264049
H	-2.086776	-0.402274	1.725830
H	-3.393850	0.760311	1.964326
H	-3.536725	-0.878067	2.588337

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	1.338551
O1	C10	1.432921
O2	C12	1.219435
N3	C6	1.454672
N3	C8	1.448313
N3	C9	1.448665
N4	C12	1.343113
N4	H20	1.008151
N4	C7	1.448527
C5	C6	1.521587
C5	H15	1.092570
C5	C7	1.522496
C5	H14	1.092868
C6	H17	1.103806
C6	H16	1.093786
C7	H18	1.089535
C7	H19	1.088185
C8	H21	1.100718
C8	H22	1.090875
C8	H23	1.090846
C9	H25	1.101063
C9	H26	1.089762
C9	H24	1.090630
C10	H28	1.090735
C10	H27	1.089902
C10	C11	1.515147
C11	H29	1.093117
C11	H30	1.093172
C11	C13	1.521419
C13	H31	1.091010
C13	H33	1.090331
C13	H32	1.090895

Solvation input


CPCM Dielectric	-0.02443932Eh
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	-615.05852865	Eh
Nuclear Repulsion	869.15231000	Eh
Electronic Energy	-1484.21083865	Eh
One Electron Energy	-2560.19752713	Eh
Two Electron Energy	1075.98668847	Eh
Potential Energy	-1227.26662049	Eh
Kinetic Energy	612.20809184	Eh
Virial Ratio	2.00465599
Dispersion correction	-0.013017391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57812	-6.94280	0.63533
y	-6.66204	5.30316	-1.35888
z	7.67945	-7.72015	-0.04070
μ [Debye]			3.81426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05852865	Eh
Final Single Point Energy	-615.07154604
CPCM Dielectric	-0.02443932	Eh
Nuclear Repulsion	869.15231	Eh
Dispersion correction	-0.013017391	Eh

Report data

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