propamocarb_CONF516_water

Title:	propamocarb_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397855
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_CONF516_water
O	-2.608491	1.057651	-0.825970
O	-1.412690	1.085123	1.096538
N	3.741287	-1.288445	-0.032318
N	-0.417512	1.301367	-0.934971
C	1.554366	-0.115746	-0.387206
C	3.006998	-0.035084	0.057672
C	0.947982	1.280273	-0.459040
C	3.225462	-2.271128	0.899946
C	5.141537	-1.044830	0.253126
C	-3.855050	0.880705	-0.141467
C	-4.307682	-0.564662	-0.154542
C	-1.471927	1.132943	-0.121453
C	-3.415928	-1.523477	0.619377
H	1.494551	-0.583411	-1.373399
H	0.962397	-0.727554	0.298210
H	3.047771	0.376950	1.081398
H	3.519213	0.690720	-0.581274
H	0.989695	1.764835	0.516179
H	1.536613	1.901975	-1.134746
H	-0.565332	1.208407	-1.928632
H	3.808242	-3.190027	0.830030
H	2.192937	-2.530084	0.669193
H	3.261209	-1.933302	1.946975
H	5.712911	-1.968983	0.156652
H	5.317854	-0.649452	1.265456
H	5.554555	-0.328065	-0.457770
H	-4.569320	1.500374	-0.684187
H	-3.792680	1.263704	0.877918
H	-5.313796	-0.575332	0.272899
H	-4.414352	-0.903414	-1.188268
H	-3.851639	-2.522895	0.629431
H	-2.423688	-1.613298	0.175312
H	-3.293493	-1.208589	1.656486

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	1.339325
O1	C10	1.433096
O2	C12	1.220368
N3	C9	1.449664
N3	C8	1.449434
N3	C6	1.455401
N4	C7	1.446212
N4	H20	1.008888
N4	C12	1.342374
C5	H15	1.092946
C5	H14	1.093099
C5	C6	1.521369
C5	C7	1.523723
C6	H16	1.104287
C6	H17	1.094261
C7	H19	1.090678
C7	H18	1.089767
C8	H21	1.090365
C8	H23	1.100761
C8	H22	1.089226
C9	H24	1.090795
C9	H25	1.101010
C9	H26	1.090738
C10	C11	1.514639
C10	H28	1.090745
C10	H27	1.090283
C11	H29	1.093199
C11	H30	1.093033
C11	C13	1.521020
C13	H33	1.090752
C13	H31	1.090313
C13	H32	1.090780

Solvation input


CPCM Dielectric	-0.02701970Eh
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	-615.06007890	Eh
Nuclear Repulsion	839.30823924	Eh
Electronic Energy	-1454.36831814	Eh
One Electron Energy	-2500.57384874	Eh
Two Electron Energy	1046.20553060	Eh
Potential Energy	-1227.25556211	Eh
Kinetic Energy	612.19548321	Eh
Virial Ratio	2.00467922
Dispersion correction	-0.011659712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42686	-8.32745	0.09941
y	-9.09595	9.06615	-0.02981
z	2.77590	-3.86855	-1.09266
μ [Debye]			2.78981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0600789	Eh
Final Single Point Energy	-615.07173861
CPCM Dielectric	-0.0270197	Eh
Nuclear Repulsion	839.30823924	Eh
Dispersion correction	-0.011659712	Eh

Report data

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