propamocarb_CONF197_water

Title:	propamocarb_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397902
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_CONF197_water
O	-2.084302	0.072250	-1.174892
O	-1.472124	1.946987	-0.064420
N	2.818460	-1.082510	0.052797
N	0.033486	0.700707	-1.220892
C	1.607511	1.022161	0.693136
C	1.843301	-0.460463	0.934910
C	1.208698	1.391789	-0.729718
C	2.920316	-2.492764	0.368634
C	4.120456	-0.458376	0.172146
C	-3.438418	0.143411	-0.711673
C	-3.684055	-0.808534	0.441514
C	-1.193897	0.977275	-0.750073
C	-2.908848	-0.492148	1.712153
H	0.829756	1.345312	1.389101
H	2.494538	1.604278	0.954721
H	0.895371	-0.994297	0.817998
H	2.130004	-0.588310	1.993243
H	1.043051	2.467288	-0.794811
H	2.018585	1.170003	-1.422037
H	0.170566	-0.202220	-1.648039
H	3.273908	-2.683167	1.393759
H	3.611412	-2.986302	-0.316206
H	1.948302	-2.976322	0.260283
H	4.840179	-0.983321	-0.457216
H	4.512401	-0.464362	1.201151
H	4.096890	0.576490	-0.168244
H	-4.051375	-0.140444	-1.567510
H	-3.702176	1.166758	-0.440723
H	-4.756901	-0.773153	0.648582
H	-3.471269	-1.831176	0.118683
H	-3.104238	0.523358	2.060433
H	-3.198159	-1.174105	2.512250
H	-1.830901	-0.601542	1.577844

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	1.338791
O1	C10	1.432922
O2	C12	1.219783
N3	C6	1.454648
N3	C8	1.448773
N3	C9	1.448786
N4	C12	1.343365
N4	H20	1.008227
N4	C7	1.449127
C5	C6	1.520600
C5	H15	1.092751
C5	C7	1.523217
C5	H14	1.092564
C6	H16	1.094175
C6	H17	1.103908
C7	H19	1.088307
C7	H18	1.090126
C8	H21	1.100982
C8	H22	1.090963
C8	H23	1.091045
C9	H26	1.089664
C9	H24	1.090718
C9	H25	1.101139
C10	H28	1.090973
C10	H27	1.090297
C10	C11	1.515380
C11	H29	1.093219
C11	H30	1.093295
C11	C13	1.521700
C13	H33	1.091776
C13	H32	1.090377
C13	H31	1.091205

Solvation input


CPCM Dielectric	-0.02434629Eh
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	-615.05856658	Eh
Nuclear Repulsion	875.07532949	Eh
Electronic Energy	-1490.13389607	Eh
One Electron Energy	-2572.03037360	Eh
Two Electron Energy	1081.89647753	Eh
Potential Energy	-1227.25771449	Eh
Kinetic Energy	612.19914791	Eh
Virial Ratio	2.00467073
Dispersion correction	-0.013348699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57691	-6.94752	0.62939
y	-7.57112	6.19464	-1.37648
z	7.82815	-7.87813	-0.04998
μ [Debye]			3.84923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05856658	Eh
Final Single Point Energy	-615.07191528
CPCM Dielectric	-0.02434629	Eh
Nuclear Repulsion	875.07532949	Eh
Dispersion correction	-0.013348699	Eh

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