propamocarb_CONF24_gas

Title:	propamocarb_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398025
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_CONF24_gas
O	-1.585716	-0.023734	-0.361865
O	-1.283196	2.088425	0.364280
N	2.507297	-0.999077	-0.127248
N	0.380963	0.928111	-0.681409
C	2.429614	1.388545	0.642031
C	3.271828	0.188855	0.221471
C	1.446850	1.864017	-0.424651
C	1.858131	-1.594751	1.020994
C	3.333357	-1.968792	-0.811323
C	-2.929996	0.001390	0.097559
C	-3.523759	-1.376510	-0.114188
C	-0.860387	1.093119	-0.172918
C	-4.970106	-1.431584	0.357396
H	1.892665	1.196865	1.574459
H	3.122620	2.205306	0.863121
H	4.010956	-0.032040	1.011596
H	3.850104	0.477106	-0.662000
H	1.000920	2.810721	-0.124823
H	1.987346	2.051501	-1.357884
H	0.676769	-0.001630	-0.944259
H	1.282783	-2.466865	0.708981
H	1.158519	-0.897138	1.479395
H	2.570133	-1.919046	1.795933
H	4.165879	-2.345283	-0.196364
H	3.758457	-1.530244	-1.714927
H	2.730480	-2.826131	-1.113010
H	-3.505110	0.754773	-0.449807
H	-2.969499	0.275472	1.155943
H	-3.466875	-1.642413	-1.172576
H	-2.928270	-2.116295	0.426737
H	-5.055040	-1.191332	1.418403
H	-5.596673	-0.725518	-0.189668
H	-5.393507	-2.424767	0.212470

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	1.345052
O1	C10	1.420841
O2	C12	1.207470
N3	C8	1.447309
N3	C9	1.445919
N3	C6	1.455093
N4	H20	1.010450
N4	C12	1.351570
N4	C7	1.441513
C5	C6	1.524943
C5	H15	1.093726
C5	H14	1.092922
C5	C7	1.526338
C6	H16	1.104266
C6	H17	1.094538
C7	H19	1.094628
C7	H18	1.088577
C8	H22	1.089152
C8	H23	1.101201
C8	H21	1.090395
C9	H25	1.090658
C9	H26	1.090645
C9	H24	1.101369
C10	H28	1.094010
C10	H27	1.094510
C10	C11	1.515256
C11	H29	1.092760
C11	C13	1.522283
C11	H30	1.092927
C13	H33	1.089350
C13	H31	1.091179
C13	H32	1.091052

Total SCF energy

	Value	Units
Total Energy	-615.04753491	Eh
Nuclear Repulsion	864.80928098	Eh
Electronic Energy	-1479.85681588	Eh
One Electron Energy	-2551.14196940	Eh
Two Electron Energy	1071.28515351	Eh
Potential Energy	-1227.28457472	Eh
Kinetic Energy	612.23703982	Eh
Virial Ratio	2.00459053
Dispersion correction	-0.012394911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20818	-2.38425	0.82393
y	-9.63323	8.59532	-1.03791
z	2.42312	-2.49264	-0.06952
μ [Debye]			3.37300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04753491	Eh
Final Single Point Energy	-615.05992982
Nuclear Repulsion	864.80928098	Eh
Dispersion correction	-0.012394911	Eh

Report data

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