propamocarb_CONF32_water

Title:	propamocarb_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397886
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_CONF32_water
O	-1.686037	0.250584	0.407086
O	-1.152535	2.285247	-0.396152
N	2.170509	-1.080292	0.184983
N	0.291791	1.097406	0.913172
C	2.276965	1.319358	-0.569751
C	3.016057	0.026631	-0.249373
C	1.473562	1.876965	0.597914
C	1.329251	-1.557746	-0.896566
C	2.997796	-2.167148	0.672967
C	-2.991654	0.331708	-0.176013
C	-3.712581	-0.962793	0.122495
C	-0.860375	1.287890	0.242099
C	-3.063692	-2.187367	-0.504728
H	3.033105	2.058282	-0.846674
H	1.631672	1.209520	-1.445641
H	3.723647	0.236480	0.557812
H	3.624107	-0.262923	-1.122964
H	2.099989	1.911307	1.490835
H	1.173065	2.903532	0.396516
H	0.500102	0.140633	1.169607
H	1.910366	-1.931011	-1.753654
H	0.670248	-0.773560	-1.267052
H	0.695809	-2.373627	-0.544967
H	3.677026	-2.569837	-0.092607
H	2.371431	-2.987628	1.024633
H	3.605892	-1.831398	1.513766
H	-2.911549	0.483214	-1.255508
H	-3.535673	1.179217	0.247065
H	-3.805512	-1.091080	1.203957
H	-4.729985	-0.849759	-0.258910
H	-2.991874	-2.082974	-1.588874
H	-2.057913	-2.363884	-0.121492
H	-3.650541	-3.082850	-0.299382

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	1.336017
O1	C10	1.432209
O2	C12	1.219608
N3	C6	1.459073
N3	C9	1.450444
N3	C8	1.451008
N4	H20	1.012209
N4	C12	1.346889
N4	C7	1.450408
C5	C6	1.523168
C5	H14	1.092906
C5	H15	1.093458
C5	C7	1.523097
C6	H16	1.093740
C6	H17	1.103054
C7	H19	1.088439
C7	H18	1.091283
C8	H23	1.091115
C8	H21	1.100737
C8	H22	1.089262
C9	H26	1.090620
C9	H25	1.090500
C9	H24	1.099825
C10	H27	1.093014
C10	H28	1.092348
C10	C11	1.511481
C11	H30	1.092409
C11	H29	1.093002
C11	C13	1.521199
C13	H31	1.091526
C13	H33	1.090160
C13	H32	1.090697

Solvation input


CPCM Dielectric	-0.02326543Eh
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	-615.05818078	Eh
Nuclear Repulsion	885.09546934	Eh
Electronic Energy	-1500.15365011	Eh
One Electron Energy	-2591.95641590	Eh
Two Electron Energy	1091.80276578	Eh
Potential Energy	-1227.27475887	Eh
Kinetic Energy	612.21657809	Eh
Virial Ratio	2.00464150
Dispersion correction	-0.013577921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71999	-3.82543	0.89456
y	-11.71582	10.18893	-1.52689
z	-3.14179	3.21696	0.07517
μ [Debye]			4.50213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05818078	Eh
Final Single Point Energy	-615.0717587
CPCM Dielectric	-0.02326543	Eh
Nuclear Repulsion	885.09546934	Eh
Dispersion correction	-0.013577921	Eh

Report data

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