propamocarb_CONF425_octanol

Title:	propamocarb_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397958
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_CONF425_octanol
O	-2.131945	0.177891	0.083327
O	-0.723832	0.975268	-1.483845
N	3.274479	-1.184829	0.265773
N	-0.324710	1.255284	0.741196
C	2.134955	0.924433	0.938445
C	2.264548	-0.199123	-0.079185
C	0.978325	1.873337	0.641664
C	4.612490	-0.635407	0.264834
C	3.197366	-2.319703	-0.627463
C	-3.006883	-0.338633	-0.922711
C	-4.109826	-1.109014	-0.231179
C	-1.026686	0.814398	-0.316108
C	-4.961538	-0.270943	0.709522
H	2.011983	0.499186	1.939210
H	3.044420	1.529734	0.966274
H	2.446381	0.236140	-1.078365
H	1.311354	-0.730383	-0.144446
H	1.011125	2.706125	1.345904
H	1.084711	2.306670	-0.352640
H	-0.652748	1.008998	1.662851
H	4.908369	-0.206672	-0.706621
H	5.333182	-1.416697	0.512261
H	4.721119	0.145040	1.017938
H	3.912390	-3.087178	-0.325490
H	3.406441	-2.067558	-1.679529
H	2.201977	-2.765898	-0.588197
H	-2.456448	-0.994581	-1.601342
H	-3.423728	0.483339	-1.511945
H	-4.738702	-1.530210	-1.019670
H	-3.681504	-1.961120	0.303774
H	-5.397706	0.586999	0.193772
H	-5.784040	-0.861401	1.114814
H	-4.387612	0.107103	1.556207

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	1.336520
O1	C10	1.429834
O2	C12	1.217049
N3	C8	1.446423
N3	C9	1.446290
N3	C6	1.452781
N4	C7	1.445613
N4	H20	1.008818
N4	C12	1.343519
C5	H15	1.092836
C5	H14	1.094298
C5	C6	1.521428
C5	C7	1.525218
C6	H16	1.104933
C6	H17	1.093195
C7	H18	1.091130
C7	H19	1.089833
C8	H21	1.102308
C8	H22	1.091344
C8	H23	1.089983
C9	H25	1.101877
C9	H26	1.091527
C9	H24	1.091542
C10	H27	1.092605
C10	C11	1.512675
C10	H28	1.093890
C11	H30	1.093489
C11	H29	1.092982
C11	C13	1.520755
C13	H33	1.090498
C13	H32	1.090602
C13	H31	1.091927

Solvation input


CPCM Dielectric	-0.02197796Eh
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	-615.06324501	Eh
Nuclear Repulsion	846.58044936	Eh
Electronic Energy	-1461.64369437	Eh
One Electron Energy	-2515.03844815	Eh
Two Electron Energy	1053.39475378	Eh
Potential Energy	-1227.26456651	Eh
Kinetic Energy	612.20132150	Eh
Virial Ratio	2.00467481
Dispersion correction	-0.011625834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39085	-4.52475	-0.13390
y	-5.44684	5.32348	-0.12336
z	1.70479	-0.62386	1.08092
μ [Debye]			2.78619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06324501	Eh
Final Single Point Energy	-615.07487085
CPCM Dielectric	-0.02197796	Eh
Nuclear Repulsion	846.58044936	Eh
Dispersion correction	-0.011625834	Eh

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