propamocarb_CONF268_octanol

Title:	propamocarb_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397986
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_CONF268_octanol
O	-2.034738	0.795003	0.998769
O	-1.390028	1.267763	-1.112615
N	3.366541	-1.371982	0.245024
N	0.028894	1.500500	0.645418
C	1.982533	0.587726	-0.603866
C	2.584092	-0.193445	0.565761
C	1.206130	1.813768	-0.136393
C	2.592070	-2.431914	-0.357149
C	4.562080	-1.082318	-0.511478
C	-3.339549	0.413311	0.556877
C	-3.386084	-1.004833	0.022089
C	-1.146554	1.184600	0.076434
C	-4.808178	-1.389762	-0.356493
H	2.776073	0.933033	-1.272525
H	1.324444	-0.048995	-1.201923
H	1.782459	-0.507631	1.241657
H	3.222246	0.484585	1.143433
H	1.847002	2.447977	0.479167
H	0.908356	2.417916	-0.992970
H	0.143243	1.324358	1.631277
H	3.182043	-3.350685	-0.389505
H	2.257167	-2.226802	-1.384896
H	1.703914	-2.636549	0.243910
H	5.135477	-0.293786	-0.019908
H	4.382108	-0.764903	-1.549432
H	5.198762	-1.968961	-0.553517
H	-3.718042	1.124611	-0.180913
H	-3.966071	0.499354	1.445728
H	-2.735563	-1.101847	-0.849664
H	-3.005655	-1.692390	0.782182
H	-5.482755	-1.329313	0.499745
H	-5.205037	-0.737627	-1.136681
H	-4.848671	-2.411921	-0.733356

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	1.338416
O1	C10	1.429507
O2	C12	1.216566
N3	C8	1.444255
N3	C9	1.444131
N3	C6	1.450534
N4	C7	1.447498
N4	C12	1.343582
N4	H20	1.007978
C5	C7	1.524635
C5	H14	1.093640
C5	H15	1.093694
C5	C6	1.529748
C6	H16	1.094607
C6	H17	1.095751
C7	H18	1.091720
C7	H19	1.089673
C8	H21	1.092362
C8	H23	1.091773
C8	H22	1.100225
C9	H26	1.092368
C9	H25	1.100223
C9	H24	1.091883
C10	H28	1.090866
C10	C11	1.516343
C10	H27	1.092492
C11	H30	1.093253
C11	C13	1.521133
C11	H29	1.092036
C13	H32	1.091545
C13	H33	1.090172
C13	H31	1.091720

Solvation input


CPCM Dielectric	-0.02158344Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06086359	Eh
Nuclear Repulsion	847.59506872	Eh
Electronic Energy	-1462.65593231	Eh
One Electron Energy	-2516.87934524	Eh
Two Electron Energy	1054.22341292	Eh
Potential Energy	-1227.26463423	Eh
Kinetic Energy	612.20377064	Eh
Virial Ratio	2.00466690
Dispersion correction	-0.011914317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49971	-4.15449	0.34521
y	-9.16274	9.03444	-0.12830
z	-2.51128	3.40672	0.89544
μ [Debye]			2.46102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06086359	Eh
Final Single Point Energy	-615.07277791
CPCM Dielectric	-0.02158344	Eh
Nuclear Repulsion	847.59506872	Eh
Dispersion correction	-0.011914317	Eh

Report data

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