propamocarb_CONF427_water

Title:	propamocarb_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397868
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_CONF427_water
O	-2.329798	0.720886	-0.205555
O	-0.785642	-0.883226	-0.553704
N	3.686609	-0.612714	-0.124043
N	-0.212146	1.314860	-0.468746
C	1.842375	0.795832	0.827560
C	3.331273	0.493315	0.753796
C	1.218106	1.092724	-0.529089
C	5.125715	-0.780570	-0.125448
C	3.048257	-1.846278	0.288933
C	-3.362910	-0.268483	-0.134397
C	-4.661349	0.432374	0.198093
C	-1.079624	0.293431	-0.409899
C	-5.802933	-0.568655	0.287616
H	1.305498	-0.023833	1.311468
H	1.715859	1.664828	1.478646
H	3.695885	0.315346	1.780373
H	3.855117	1.384502	0.395620
H	1.670571	1.988112	-0.956714
H	1.413756	0.284971	-1.231914
H	-0.538221	2.234627	-0.214282
H	5.613696	0.133537	-0.467325
H	5.413030	-1.581713	-0.808007
H	5.536486	-1.024761	0.867229
H	3.271133	-2.123154	1.331242
H	3.383896	-2.665656	-0.347565
H	1.965214	-1.787329	0.183901
H	-3.123877	-1.005718	0.636199
H	-3.444796	-0.792464	-1.090377
H	-4.559101	0.962275	1.148180
H	-4.884852	1.181019	-0.565707
H	-5.951140	-1.090683	-0.658893
H	-5.614347	-1.321230	1.054868
H	-6.739122	-0.070895	0.538191

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	1.336940
O1	C10	1.432213
O2	C12	1.221322
N3	C8	1.448863
N3	C9	1.449042
N3	C6	1.456079
N4	C12	1.341379
N4	H20	1.008488
N4	C7	1.448657
C5	H14	1.092820
C5	C6	1.521110
C5	H15	1.093194
C5	C7	1.522614
C6	H16	1.103846
C6	H17	1.094037
C7	H18	1.090554
C7	H19	1.088442
C8	H21	1.091145
C8	H22	1.090993
C8	H23	1.101712
C9	H26	1.089720
C9	H24	1.101246
C9	H25	1.090488
C10	H28	1.093233
C10	H27	1.092918
C10	C11	1.512512
C11	H29	1.092664
C11	H30	1.092618
C11	C13	1.520950
C13	H32	1.091151
C13	H33	1.089497
C13	H31	1.091035

Solvation input


CPCM Dielectric	-0.02643710Eh
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	-615.06002160	Eh
Nuclear Repulsion	835.21592938	Eh
Electronic Energy	-1450.27595098	Eh
One Electron Energy	-2492.57253574	Eh
Two Electron Energy	1042.29658476	Eh
Potential Energy	-1227.25774809	Eh
Kinetic Energy	612.19772649	Eh
Virial Ratio	2.00467544
Dispersion correction	-0.011458733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83698	-3.92940	-0.09241
y	-3.08973	4.48235	1.39262
z	4.31244	-3.52818	0.78426
μ [Debye]			4.06926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0600216	Eh
Final Single Point Energy	-615.07148033
CPCM Dielectric	-0.0264371	Eh
Nuclear Repulsion	835.21592938	Eh
Dispersion correction	-0.011458733	Eh

Report data

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