propamocarb_CONF592_octanol

Title:	propamocarb_CONF592_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397927
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_CONF592_octanol
O	-2.487246	0.198907	-0.526993
O	-1.219231	0.928068	1.188784
N	4.284290	-0.897930	0.006594
N	-0.355823	0.626114	-0.895380
C	1.893725	-0.244630	-0.300528
C	3.324696	0.191243	-0.016474
C	1.014089	0.966216	-0.590491
C	4.035435	-1.831331	1.083247
C	5.632132	-0.380301	0.090245
C	-3.654850	0.186199	0.297706
C	-4.819845	-0.252279	-0.563852
C	-1.336946	0.605320	0.021607
C	-6.115507	-0.271346	0.232940
H	1.883504	-0.918123	-1.162398
H	1.471513	-0.793479	0.544901
H	3.346476	0.770431	0.924453
H	3.636852	0.883480	-0.805123
H	1.025083	1.654428	0.255037
H	1.416550	1.517430	-1.442755
H	-0.557345	0.269394	-1.816599
H	4.076857	-1.368139	2.082555
H	4.779614	-2.629218	1.059921
H	3.058881	-2.304014	0.977381
H	5.829003	0.188338	1.013521
H	5.837211	0.280984	-0.753622
H	6.353889	-1.198011	0.048819
H	-3.837560	1.183562	0.707493
H	-3.517553	-0.501580	1.136869
H	-4.921083	0.426452	-1.414686
H	-4.621919	-1.247350	-0.970960
H	-6.951723	-0.583105	-0.393136
H	-6.060456	-0.964372	1.074372
H	-6.355802	0.715638	0.632308

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	1.429542
O1	C12	1.337656
O2	C12	1.216686
N3	C9	1.446242
N3	C8	1.446495
N3	C6	1.451775
N4	H20	1.008219
N4	C12	1.343093
N4	C7	1.444052
C5	C6	1.522613
C5	H15	1.092817
C5	H14	1.093854
C5	C7	1.524463
C6	H16	1.105114
C6	H17	1.094806
C7	H18	1.090263
C7	H19	1.091863
C8	H23	1.090089
C8	H21	1.102216
C8	H22	1.091316
C9	H24	1.102065
C9	H25	1.091543
C9	H26	1.091466
C10	H28	1.093657
C10	C11	1.513856
C10	H27	1.093637
C11	C13	1.521178
C11	H30	1.093196
C11	H29	1.093089
C13	H32	1.091478
C13	H31	1.090148
C13	H33	1.091501

Solvation input


CPCM Dielectric	-0.02208951Eh
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	-615.06327151	Eh
Nuclear Repulsion	812.22330156	Eh
Electronic Energy	-1427.28657307	Eh
One Electron Energy	-2446.15390742	Eh
Two Electron Energy	1018.86733435	Eh
Potential Energy	-1227.25721266	Eh
Kinetic Energy	612.19394115	Eh
Virial Ratio	2.00468696
Dispersion correction	-0.010500464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36070	-5.34930	0.01140
y	-4.03564	3.79869	-0.23695
z	1.30797	-2.38490	-1.07693
μ [Debye]			2.80296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06327151	Eh
Final Single Point Energy	-615.07377198
CPCM Dielectric	-0.02208951	Eh
Nuclear Repulsion	812.22330156	Eh
Dispersion correction	-0.010500464	Eh

Report data

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