propamocarb_CONF19_gas

Title:	propamocarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398033
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_CONF19_gas
O	-1.565292	-0.639718	-0.334782
O	-1.539792	1.609946	-0.580022
N	2.639490	-0.899002	0.161916
N	0.105633	0.500800	0.538990
C	2.233414	1.548481	-0.191871
C	3.207524	0.440104	0.192404
C	0.998791	1.619195	0.702573
C	2.368255	-1.351807	-1.185531
C	3.477661	-1.844031	0.864674
C	-2.828585	-0.754141	-0.978241
C	-3.946933	-0.989246	0.021192
C	-1.042943	0.590291	-0.165347
C	-4.165788	0.156048	0.999776
H	2.774177	2.495811	-0.113012
H	1.923505	1.470665	-1.237031
H	3.543761	0.630835	1.216307
H	4.108274	0.506684	-0.442472
H	1.313643	1.671480	1.749665
H	0.440086	2.530649	0.497475
H	0.516590	-0.409670	0.688499
H	1.918455	-2.344665	-1.158547
H	3.273604	-1.408273	-1.810099
H	1.658371	-0.692020	-1.682973
H	4.475140	-1.964414	0.413947
H	3.000943	-2.824823	0.880399
H	3.615166	-1.527567	1.899283
H	-2.745600	-1.609612	-1.651659
H	-3.032892	0.131629	-1.582041
H	-4.860036	-1.159221	-0.556989
H	-3.758512	-1.916811	0.568344
H	-4.325098	1.101132	0.481177
H	-5.037218	-0.035810	1.626064
H	-3.313108	0.286620	1.665720

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	1.422337
O1	C12	1.347026
O2	C12	1.207688
N3	C8	1.447140
N3	C9	1.445503
N3	C6	1.454922
N4	C7	1.440589
N4	C12	1.350306
N4	H20	1.010047
C5	C7	1.526212
C5	H14	1.093653
C5	H15	1.092913
C5	C6	1.524814
C6	H16	1.094446
C6	H17	1.104016
C7	H18	1.094654
C7	H19	1.088561
C8	H23	1.089359
C8	H21	1.090328
C8	H22	1.101331
C9	H24	1.101186
C9	H26	1.090630
C9	H25	1.090624
C10	H28	1.091286
C10	C11	1.518171
C10	H27	1.091883
C11	H30	1.093277
C11	H29	1.094048
C11	C13	1.522243
C13	H33	1.089768
C13	H31	1.089729
C13	H32	1.090154

Total SCF energy

	Value	Units
Total Energy	-615.04667326	Eh
Nuclear Repulsion	877.09135782	Eh
Electronic Energy	-1492.13803107	Eh
One Electron Energy	-2575.85077713	Eh
Two Electron Energy	1083.71274605	Eh
Potential Energy	-1227.29023240	Eh
Kinetic Energy	612.24355915	Eh
Virial Ratio	2.00457843
Dispersion correction	-0.013147711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32623	-4.37327	0.95296
y	-4.52315	3.72787	-0.79528
z	1.37621	-1.24445	0.13176
μ [Debye]			3.17264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04667326	Eh
Final Single Point Energy	-615.05982097
Nuclear Repulsion	877.09135782	Eh
Dispersion correction	-0.013147711	Eh

Report data

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