propamocarb_CONF167_gas

Title:	propamocarb_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398038
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_CONF167_gas
O	-1.907557	-0.050942	-1.004685
O	-1.396681	2.023071	-0.266793
N	2.652625	-1.014541	0.127897
N	0.201549	0.606928	-1.043937
C	1.816870	1.249294	0.734089
C	1.975865	-0.214688	1.130456
C	1.331896	1.432532	-0.702574
C	2.526704	-2.427523	0.398001
C	4.037345	-0.641325	-0.042732
C	-3.281784	0.145540	-0.690607
C	-3.591209	-0.080938	0.778729
C	-1.062968	0.955536	-0.722423
C	-3.178580	-1.455770	1.285610
H	1.105577	1.711788	1.422114
H	2.754199	1.798510	0.858876
H	0.980324	-0.643620	1.273854
H	2.474575	-0.273826	2.113727
H	1.070333	2.476618	-0.871710
H	2.130335	1.188717	-1.403299
H	0.392554	-0.346392	-1.303084
H	2.973772	-3.004508	-0.412883
H	1.473518	-2.706199	0.458593
H	3.010414	-2.741863	1.336523
H	4.644021	-0.793047	0.864627
H	4.127394	0.406956	-0.327774
H	4.485090	-1.231903	-0.843105
H	-3.811025	-0.587194	-1.302646
H	-3.606997	1.141003	-0.999511
H	-3.123453	0.702958	1.376776
H	-4.670529	0.048094	0.901500
H	-3.474297	-1.592005	2.325709
H	-3.645254	-2.253515	0.704829
H	-2.099286	-1.599586	1.232238

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	1.423288
O1	C12	1.343875
O2	C12	1.207723
N3	C8	1.444067
N3	C9	1.444249
N3	C6	1.450136
N4	C12	1.350519
N4	H20	1.006210
N4	C7	1.440776
C5	C6	1.525001
C5	H14	1.092345
C5	H15	1.093524
C5	C7	1.527343
C6	H17	1.104097
C6	H16	1.093457
C7	H18	1.089559
C7	H19	1.089939
C8	H23	1.101639
C8	H22	1.091115
C8	H21	1.091015
C9	H26	1.090805
C9	H24	1.101987
C9	H25	1.090069
C10	H28	1.091848
C10	C11	1.518547
C10	H27	1.091598
C11	C13	1.522286
C11	H29	1.091306
C11	H30	1.093917
C13	H33	1.090141
C13	H31	1.089869
C13	H32	1.091553

Total SCF energy

	Value	Units
Total Energy	-615.04603715	Eh
Nuclear Repulsion	878.91242680	Eh
Electronic Energy	-1493.95846395	Eh
One Electron Energy	-2579.35985927	Eh
Two Electron Energy	1085.40139532	Eh
Potential Energy	-1227.29140544	Eh
Kinetic Energy	612.24536829	Eh
Virial Ratio	2.00457442
Dispersion correction	-0.013239315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58781	-5.99688	0.59093
y	-8.26018	7.34925	-0.91093
z	6.88995	-6.77545	0.11450
μ [Debye]			2.77522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04603715	Eh
Final Single Point Energy	-615.05927646
Nuclear Repulsion	878.9124268	Eh
Dispersion correction	-0.013239315	Eh

Report data

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