propamocarb_CONF376_gas

Title:	propamocarb_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398016
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_CONF376_gas
O	-1.916847	0.183344	-0.502337
O	-1.159005	2.231730	0.064206
N	2.659397	-1.082217	0.044038
N	0.207249	0.676108	-0.875849
C	2.107455	1.276954	0.614900
C	2.203066	-0.172456	1.077714
C	1.428808	1.429481	-0.744763
C	2.462113	-2.461010	0.426641
C	4.030394	-0.842880	-0.342616
C	-3.226719	0.530666	-0.067351
C	-4.076438	-0.723063	-0.084635
C	-0.969516	1.130008	-0.390897
C	-3.611096	-1.790591	0.895968
H	1.547803	1.836202	1.367870
H	3.094918	1.744868	0.566522
H	1.207214	-0.501400	1.386345
H	2.833359	-0.226679	1.982545
H	1.217306	2.481277	-0.934811
H	2.097217	1.094408	-1.537976
H	0.296034	-0.299326	-1.105846
H	2.738054	-3.121495	-0.396838
H	1.410376	-2.640557	0.655152
H	3.050836	-2.762570	1.307640
H	4.157876	0.171952	-0.719611
H	4.313590	-1.523232	-1.146857
H	4.745808	-0.984713	0.483490
H	-3.648728	1.292422	-0.728599
H	-3.194388	0.956368	0.939197
H	-5.099167	-0.422184	0.157442
H	-4.112562	-1.129920	-1.098348
H	-3.588645	-1.405033	1.916652
H	-4.280267	-2.650649	0.884969
H	-2.611059	-2.148594	0.655035

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	1.343885
O1	C10	1.423239
O2	C12	1.206986
N3	C8	1.444429
N3	C9	1.444443
N3	C6	1.450651
N4	H20	1.006108
N4	C12	1.351288
N4	C7	1.441166
C5	H15	1.093786
C5	C6	1.524509
C5	H14	1.092214
C5	C7	1.527256
C6	H17	1.104051
C6	H16	1.093242
C7	H18	1.089553
C7	H19	1.090060
C8	H23	1.101677
C8	H22	1.091149
C8	H21	1.091101
C9	H25	1.090817
C9	H26	1.101991
C9	H24	1.090074
C10	H28	1.093346
C10	H27	1.093441
C10	C11	1.514648
C11	H29	1.093208
C11	H30	1.092910
C11	C13	1.522413
C13	H32	1.089775
C13	H31	1.091309
C13	H33	1.089169

Total SCF energy

	Value	Units
Total Energy	-615.04658265	Eh
Nuclear Repulsion	867.79397357	Eh
Electronic Energy	-1482.84055622	Eh
One Electron Energy	-2557.10635252	Eh
Two Electron Energy	1074.26579630	Eh
Potential Energy	-1227.28904244	Eh
Kinetic Energy	612.24245979	Eh
Virial Ratio	2.00458009
Dispersion correction	-0.012568036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62942	-5.14001	0.48941
y	-9.88570	8.86464	-1.02105
z	4.07225	-4.09954	-0.02729
μ [Debye]			2.87888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04658265	Eh
Final Single Point Energy	-615.05915069
Nuclear Repulsion	867.79397357	Eh
Dispersion correction	-0.012568036	Eh

Report data

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