propamocarb_CONF519_water

Title:	propamocarb_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397854
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_CONF519_water
O	-2.548610	-0.361548	0.678881
O	-1.369330	-0.127794	-1.233531
N	4.094999	-0.794388	-0.175093
N	-0.582917	0.649551	0.750168
C	1.720138	-0.177689	0.314105
C	3.076124	0.244674	-0.228136
C	0.739832	0.987040	0.270432
C	4.492629	-1.060792	1.194365
C	5.256297	-0.367026	-0.932047
C	-3.689050	-0.861603	-0.030682
C	-4.539320	0.242451	-0.628254
C	-1.486129	0.035619	-0.030117
C	-4.998230	1.277579	0.388331
H	1.329364	-1.009771	-0.277210
H	1.798787	-0.525599	1.346819
H	3.413236	1.153604	0.300993
H	2.948420	0.533641	-1.275074
H	1.110230	1.805303	0.888478
H	0.657469	1.380924	-0.743062
H	-0.724563	0.629857	1.748660
H	3.659150	-1.441486	1.782978
H	4.885568	-0.170345	1.708801
H	5.271095	-1.824079	1.214168
H	4.989790	-0.201111	-1.976574
H	6.026312	-1.138963	-0.908013
H	5.706238	0.562269	-0.550494
H	-4.257167	-1.407016	0.723198
H	-3.380925	-1.579085	-0.793189
H	-4.008176	0.729527	-1.449114
H	-5.408657	-0.245472	-1.076977
H	-4.161045	1.835442	0.809406
H	-5.668253	2.003045	-0.073691
H	-5.538678	0.812394	1.215150

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	1.433226
O1	C12	1.337642
O2	C12	1.220062
N3	C8	1.450688
N3	C9	1.450597
N3	C6	1.456218
N4	C7	1.446966
N4	H20	1.008681
N4	C12	1.342218
C5	C7	1.522991
C5	C6	1.520235
C5	H14	1.093032
C5	H15	1.092577
C6	H16	1.104435
C6	H17	1.093567
C7	H18	1.090289
C7	H19	1.090458
C8	H21	1.089073
C8	H23	1.090417
C8	H22	1.100882
C9	H24	1.090683
C9	H25	1.090590
C9	H26	1.100736
C10	H27	1.090214
C10	H28	1.091393
C10	C11	1.516241
C11	H30	1.093237
C11	C13	1.521688
C11	H29	1.092322
C13	H31	1.090593
C13	H33	1.091838
C13	H32	1.090273

Solvation input


CPCM Dielectric	-0.02800488Eh
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	-615.06026049	Eh
Nuclear Repulsion	829.77961249	Eh
Electronic Energy	-1444.83987298	Eh
One Electron Energy	-2481.50314553	Eh
Two Electron Energy	1036.66327256	Eh
Potential Energy	-1227.26349483	Eh
Kinetic Energy	612.20323435	Eh
Virial Ratio	2.00466679
Dispersion correction	-0.011311336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86501	-7.70253	0.16247
y	2.18617	-1.59222	0.59395
z	1.88553	-0.29920	1.58633
μ [Debye]			4.32526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06026049	Eh
Final Single Point Energy	-615.07157182
CPCM Dielectric	-0.02800488	Eh
Nuclear Repulsion	829.77961249	Eh
Dispersion correction	-0.011311336	Eh

Report data

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