propamocarb_CONF112_gas

Title:	propamocarb_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398045
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_CONF112_gas
O	-1.686708	-0.657078	0.063563
O	-1.338308	1.574452	0.130480
N	3.034084	-0.896793	0.010967
N	0.189529	0.156926	-0.775346
C	2.084284	1.389243	0.263394
C	2.543301	0.102838	0.940726
C	1.223981	1.140164	-0.973571
C	3.191212	-2.182526	0.649434
C	4.254185	-0.493697	-0.648206
C	-2.988032	-0.497900	0.614184
C	-4.030740	-0.161936	-0.436234
C	-0.975212	0.460807	-0.163384
C	-5.423556	-0.097471	0.174911
H	1.517460	1.972641	0.992204
H	2.935561	2.013079	-0.023262
H	1.690534	-0.332503	1.468262
H	3.288788	0.345007	1.718194
H	0.766437	2.074261	-1.298293
H	1.843671	0.789380	-1.798798
H	0.462348	-0.809307	-0.846866
H	2.244348	-2.503145	1.086422
H	3.947357	-2.186846	1.450525
H	3.485409	-2.932529	-0.086328
H	4.110948	0.434500	-1.201553
H	4.555626	-1.254845	-1.368916
H	5.094183	-0.340053	0.048208
H	-2.983395	0.259439	1.401681
H	-3.217230	-1.459752	1.077002
H	-3.786773	0.795711	-0.899095
H	-4.004658	-0.916540	-1.226332
H	-5.709828	-1.049051	0.626190
H	-5.482542	0.666848	0.950892
H	-6.171754	0.144785	-0.578523

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	1.421958
O1	C12	1.344395
O2	C12	1.207642
N3	C9	1.444175
N3	C8	1.444105
N3	C6	1.450718
N4	C7	1.440882
N4	C12	1.350357
N4	H20	1.006554
C5	C7	1.527169
C5	C6	1.524570
C5	H14	1.092157
C5	H15	1.093625
C6	H16	1.093173
C6	H17	1.104017
C7	H19	1.089984
C7	H18	1.089646
C8	H22	1.101599
C8	H21	1.091012
C8	H23	1.091055
C9	H26	1.101905
C9	H25	1.090704
C9	H24	1.090073
C10	H28	1.091738
C10	C11	1.517725
C10	H27	1.092582
C11	C13	1.522363
C11	H30	1.092869
C11	H29	1.091260
C13	H33	1.089106
C13	H31	1.091379
C13	H32	1.090784

Total SCF energy

	Value	Units
Total Energy	-615.04648144	Eh
Nuclear Repulsion	861.25812936	Eh
Electronic Energy	-1476.30461080	Eh
One Electron Energy	-2544.09803567	Eh
Two Electron Energy	1067.79342487	Eh
Potential Energy	-1227.29791690	Eh
Kinetic Energy	612.25143546	Eh
Virial Ratio	2.00456519
Dispersion correction	-0.012499701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28286	-3.61669	0.66617
y	-3.60487	2.82146	-0.78342
z	1.50182	-1.52104	-0.01922
μ [Debye]			2.61433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04648144	Eh
Final Single Point Energy	-615.05898114
Nuclear Repulsion	861.25812936	Eh
Dispersion correction	-0.012499701	Eh

Report data

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