propamocarb_CONF394_water

Title:	propamocarb_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397879
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_CONF394_water
O	-2.026146	0.436741	0.478140
O	-0.774856	1.100489	-1.275091
N	3.195217	-1.293577	0.169827
N	-0.120475	1.486804	0.871042
C	2.310878	0.950330	0.814559
C	2.214642	-0.254087	-0.109035
C	1.210300	1.978458	0.581687
C	4.541145	-0.846118	-0.129698
C	2.890386	-2.469095	-0.621948
C	-3.023940	-0.078905	-0.410024
C	-4.046888	-0.826391	0.415946
C	-0.950356	1.013446	-0.070921
C	-5.148822	-1.382102	-0.473107
H	2.279503	0.621404	1.857069
H	3.263112	1.468594	0.678590
H	2.282420	0.087019	-1.156849
H	1.228163	-0.710267	0.002928
H	1.394846	2.845248	1.216424
H	1.233432	2.339690	-0.445486
H	-0.335955	1.283919	1.835643
H	5.248287	-1.657981	0.043365
H	4.838417	-0.022314	0.518153
H	4.664164	-0.514375	-1.172225
H	1.890143	-2.834683	-0.386378
H	3.594383	-3.270495	-0.394956
H	2.931566	-2.288598	-1.706891
H	-2.568677	-0.749570	-1.141786
H	-3.496207	0.743648	-0.953086
H	-3.558060	-1.641992	0.952991
H	-4.478513	-0.160379	1.165960
H	-5.873542	-1.946134	0.112533
H	-5.688333	-0.584937	-0.985507
H	-4.748103	-2.053399	-1.233690

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	1.431893
O1	C12	1.338425
O2	C12	1.220001
N3	C6	1.455964
N3	C8	1.449640
N3	C9	1.449715
N4	C7	1.447899
N4	H20	1.008984
N4	C12	1.341665
C5	C6	1.520825
C5	H15	1.092627
C5	H14	1.093620
C5	C7	1.523991
C6	H17	1.092601
C6	H16	1.104021
C7	H19	1.089086
C7	H18	1.090079
C8	H21	1.090469
C8	H23	1.100931
C8	H22	1.089373
C9	H24	1.090703
C9	H25	1.090587
C9	H26	1.100625
C10	H28	1.092953
C10	H27	1.092031
C10	C11	1.512410
C11	H29	1.092051
C11	H30	1.091968
C11	C13	1.521016
C13	H31	1.089186
C13	H33	1.090735
C13	H32	1.090458

Solvation input


CPCM Dielectric	-0.02717268Eh
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	-615.06109653	Eh
Nuclear Repulsion	843.16657018	Eh
Electronic Energy	-1458.22766670	Eh
One Electron Energy	-2508.21634531	Eh
Two Electron Energy	1049.98867861	Eh
Potential Energy	-1227.27089338	Eh
Kinetic Energy	612.20979686	Eh
Virial Ratio	2.00465739
Dispersion correction	-0.011387959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58763	-3.58265	0.00498
y	-7.98196	7.88694	-0.09502
z	-1.18499	2.31181	1.12683
μ [Debye]			2.87436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06109653	Eh
Final Single Point Energy	-615.07248448
CPCM Dielectric	-0.02717268	Eh
Nuclear Repulsion	843.16657018	Eh
Dispersion correction	-0.011387959	Eh

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