propamocarb_CONF181_gas

Title:	propamocarb_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398037
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_CONF181_gas
O	-1.854882	-0.157747	0.993423
O	-1.434036	1.980751	0.394474
N	2.575956	-0.869585	-0.147115
N	0.204148	0.620451	1.188803
C	1.780427	1.452734	-0.547986
C	1.914780	0.028157	-1.074743
C	1.302594	1.508651	0.902701
C	3.970321	-0.543901	0.041788
C	2.411622	-2.251246	-0.533940
C	-3.217759	-0.027083	0.604450
C	-3.423636	-0.184855	-0.891844
C	-1.060213	0.911557	0.813367
C	-2.875306	-1.490244	-1.450797
H	2.726155	1.996214	-0.625973
H	1.074888	1.985909	-1.188714
H	2.413902	0.046334	-2.059243
H	0.912268	-0.368874	-1.256589
H	2.114004	1.234334	1.576503
H	1.012544	2.527758	1.156902
H	0.441439	-0.340171	1.373318
H	4.410949	-1.210785	0.784045
H	4.085095	0.473847	0.415115
H	4.565361	-0.629614	-0.881620
H	1.350928	-2.499070	-0.599316
H	2.856525	-2.905436	0.217285
H	2.872647	-2.495697	-1.503887
H	-3.624555	0.926451	0.946986
H	-3.733855	-0.825972	1.140100
H	-4.501146	-0.131178	-1.073018
H	-2.986847	0.667753	-1.414390
H	-3.313316	-2.355477	-0.950008
H	-3.094118	-1.581107	-2.514543
H	-1.793399	-1.556971	-1.334179

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	1.423308
O1	C12	1.344370
O2	C12	1.207639
N3	C6	1.450375
N3	C8	1.444302
N3	C9	1.444170
N4	C12	1.350668
N4	H20	1.006552
N4	C7	1.441297
C5	C6	1.524776
C5	C7	1.528379
C5	H15	1.092059
C5	H14	1.093551
C6	H16	1.103944
C6	H17	1.093495
C7	H19	1.089645
C7	H18	1.089791
C8	H21	1.090795
C8	H23	1.101863
C8	H22	1.090118
C9	H26	1.101407
C9	H24	1.091221
C9	H25	1.090982
C10	H27	1.091806
C10	C11	1.518609
C10	H28	1.091558
C11	C13	1.522214
C11	H30	1.091228
C11	H29	1.093953
C13	H31	1.091453
C13	H33	1.090218
C13	H32	1.089812

Total SCF energy

	Value	Units
Total Energy	-615.04579111	Eh
Nuclear Repulsion	885.95224695	Eh
Electronic Energy	-1500.99803806	Eh
One Electron Energy	-2593.42976968	Eh
Two Electron Energy	1092.43173162	Eh
Potential Energy	-1227.29543830	Eh
Kinetic Energy	612.24964719	Eh
Virial Ratio	2.00456700
Dispersion correction	-0.013650798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89342	-6.26369	0.62973
y	-7.72114	6.83566	-0.88549
z	-7.61036	7.41911	-0.19125
μ [Debye]			2.80432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04579111	Eh
Final Single Point Energy	-615.05944191
Nuclear Repulsion	885.95224695	Eh
Dispersion correction	-0.013650798	Eh

Report data

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