propamocarb_CONF440_water

Title:	propamocarb_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397866
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_CONF440_water
O	-2.184923	0.565822	0.094732
O	-0.691031	1.120834	-1.498767
N	3.053864	-1.358475	0.321299
N	-0.274330	1.482870	0.710978
C	2.135713	0.884050	0.922383
C	2.140226	-0.286417	-0.047837
C	1.092179	1.941892	0.583897
C	4.434580	-0.918223	0.270532
C	2.871150	-2.475350	-0.585142
C	-3.115007	0.113987	-0.897243
C	-4.335745	-0.419861	-0.182160
C	-1.013947	1.056058	-0.323658
C	-4.062623	-1.645296	0.676989
H	1.965871	0.523821	1.940876
H	3.105584	1.386538	0.925148
H	2.358353	0.089443	-1.062822
H	1.138437	-0.720796	-0.089225
H	1.222178	2.794205	1.250889
H	1.242344	2.318188	-0.427178
H	-0.614920	1.300490	1.642927
H	5.097497	-1.754611	0.493915
H	4.632560	-0.148452	1.015222
H	4.724288	-0.516932	-0.712881
H	3.088486	-2.225164	-1.634582
H	1.843085	-2.836428	-0.538785
H	3.523282	-3.302326	-0.301899
H	-2.659818	-0.668938	-1.509235
H	-3.388940	0.942976	-1.553697
H	-4.787640	0.374592	0.417384
H	-5.066142	-0.670209	-0.955130
H	-3.378352	-1.429298	1.497722
H	-4.986115	-2.022214	1.116858
H	-3.627731	-2.452128	0.084168

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	1.336625
O1	C10	1.432908
O2	C12	1.220390
N3	C6	1.456126
N3	C8	1.450095
N3	C9	1.449976
N4	C7	1.447134
N4	H20	1.008857
N4	C12	1.341519
C5	C6	1.520309
C5	H15	1.092315
C5	H14	1.093590
C5	C7	1.523997
C6	H17	1.092694
C6	H16	1.104104
C7	H19	1.089229
C7	H18	1.090053
C8	H21	1.090369
C8	H23	1.100939
C8	H22	1.089177
C9	H26	1.090593
C9	H24	1.100524
C9	H25	1.090616
C10	H27	1.093025
C10	C11	1.512130
C10	H28	1.092334
C11	H29	1.093077
C11	H30	1.092537
C11	C13	1.521323
C13	H33	1.091579
C13	H31	1.090176
C13	H32	1.090133

Solvation input


CPCM Dielectric	-0.02725667Eh
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	-615.06093980	Eh
Nuclear Repulsion	850.11087692	Eh
Electronic Energy	-1465.17181671	Eh
One Electron Energy	-2522.17412765	Eh
Two Electron Energy	1057.00231093	Eh
Potential Energy	-1227.26678056	Eh
Kinetic Energy	612.20584076	Eh
Virial Ratio	2.00466363
Dispersion correction	-0.011663175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05363	-5.21650	-0.16287
y	-8.29717	8.30188	0.00471
z	1.62291	-0.49427	1.12864
μ [Debye]			2.89852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0609398	Eh
Final Single Point Energy	-615.07260297
CPCM Dielectric	-0.02725667	Eh
Nuclear Repulsion	850.11087692	Eh
Dispersion correction	-0.011663175	Eh

Report data

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