propamocarb_CONF231_water

Title:	propamocarb_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397894
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_CONF231_water
O	-2.025061	-0.569901	-0.455465
O	-1.384035	1.130788	0.886494
N	3.910984	-1.064978	0.026756
N	-0.148143	0.500703	-0.916294
C	2.100167	0.726862	0.148405
C	2.764933	-0.426349	-0.601800
C	0.984998	1.367961	-0.666207
C	3.572752	-1.699663	1.283366
C	5.027323	-0.158623	0.196287
C	-3.291098	-0.679486	0.203476
C	-4.324659	0.256457	-0.390712
C	-1.194042	0.412667	-0.081295
C	-5.676793	0.067399	0.280271
H	1.700545	0.395799	1.111007
H	2.833637	1.508289	0.364717
H	3.085286	-0.058609	-1.582046
H	2.022487	-1.205262	-0.798062
H	0.629169	2.270048	-0.171010
H	1.374809	1.683977	-1.635506
H	-0.051189	-0.207875	-1.627489
H	3.308590	-0.999423	2.087709
H	4.417814	-2.291634	1.639346
H	2.731526	-2.381006	1.147364
H	5.272689	0.317168	-0.754447
H	5.910041	-0.712943	0.520025
H	4.859929	0.638280	0.934020
H	-3.183511	-0.519217	1.278109
H	-3.592377	-1.717082	0.056436
H	-4.000976	1.294091	-0.279507
H	-4.412066	0.062971	-1.462480
H	-5.635054	0.316319	1.341784
H	-6.431734	0.706422	-0.177214
H	-6.023906	-0.963798	0.195009

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	1.431454
O1	C12	1.340163
O2	C12	1.220004
N3	C9	1.447906
N3	C6	1.454772
N3	C8	1.447859
N4	C7	1.448685
N4	C12	1.341223
N4	H20	1.008604
C5	C7	1.522564
C5	H15	1.093342
C5	H14	1.093574
C5	C6	1.527945
C6	H17	1.093824
C6	H16	1.094870
C7	H19	1.091494
C7	H18	1.088850
C8	H23	1.091048
C8	H22	1.091458
C8	H21	1.098674
C9	H26	1.098783
C9	H24	1.091090
C9	H25	1.091452
C10	C11	1.515684
C10	H27	1.091832
C10	H28	1.090411
C11	H29	1.092621
C11	H30	1.092595
C11	C13	1.521259
C13	H33	1.091386
C13	H31	1.091106
C13	H32	1.089761

Solvation input


CPCM Dielectric	-0.02698595Eh
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	-615.05841171	Eh
Nuclear Repulsion	836.25156757	Eh
Electronic Energy	-1451.30997928	Eh
One Electron Energy	-2494.19797260	Eh
Two Electron Energy	1042.88799332	Eh
Potential Energy	-1227.26130328	Eh
Kinetic Energy	612.20289157	Eh
Virial Ratio	2.00466434
Dispersion correction	-0.011636335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23052	-4.01271	0.21781
y	-1.50305	1.09198	-0.41108
z	1.94341	-2.87148	-0.92807
μ [Debye]			2.63875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05841171	Eh
Final Single Point Energy	-615.07004804
CPCM Dielectric	-0.02698595	Eh
Nuclear Repulsion	836.25156757	Eh
Dispersion correction	-0.011636335	Eh

Report data

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