propamocarb_CONF21_gas

Title:	propamocarb_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398031
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_CONF21_gas
O	-1.647735	-0.098552	1.082459
O	-1.596870	1.927396	0.074214
N	2.331828	-0.994826	-0.059291
N	0.296307	0.905807	0.822623
C	1.989851	1.323773	-0.946705
C	2.955993	0.186016	-0.635972
C	1.238015	1.848440	0.273918
C	1.493325	-1.691997	-1.010248
C	3.319977	-1.887752	0.504516
C	-3.058100	-0.204962	0.935162
C	-3.423442	-1.226404	-0.126817
C	-1.032297	0.999582	0.602001
C	-2.934093	-0.869961	-1.523188
H	2.579672	2.142702	-1.368010
H	1.274544	1.043708	-1.724057
H	3.689908	0.556064	0.086873
H	3.526000	-0.068706	-1.546823
H	1.958479	2.122275	1.050988
H	0.695779	2.756021	0.015012
H	0.679888	0.013590	1.099407
H	2.048128	-2.042680	-1.894688
H	0.680810	-1.054337	-1.357509
H	1.037289	-2.560780	-0.534674
H	4.024068	-2.287572	-0.241758
H	2.827643	-2.735033	0.983065
H	3.901451	-1.369901	1.268086
H	-3.492437	0.767215	0.697533
H	-3.445143	-0.519399	1.906685
H	-3.042777	-2.209579	0.162649
H	-4.513874	-1.311933	-0.128278
H	-3.297475	-1.589478	-2.257007
H	-3.273579	0.120627	-1.825704
H	-1.845186	-0.874992	-1.580260

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	1.422023
O1	C12	1.347406
O2	C12	1.207535
N3	C9	1.446248
N3	C8	1.446877
N3	C6	1.454830
N4	H20	1.009849
N4	C12	1.350058
N4	C7	1.440989
C5	C6	1.524623
C5	H14	1.093632
C5	H15	1.092875
C5	C7	1.526582
C6	H17	1.104283
C6	H16	1.094565
C7	H19	1.088465
C7	H18	1.094482
C8	H21	1.101371
C8	H23	1.090378
C8	H22	1.089670
C9	H26	1.090560
C9	H25	1.090544
C9	H24	1.101147
C10	H27	1.090983
C10	C11	1.518097
C10	H28	1.092030
C11	H30	1.093782
C11	H29	1.093311
C11	C13	1.521961
C13	H33	1.090413
C13	H31	1.090065
C13	H32	1.089968

Total SCF energy

	Value	Units
Total Energy	-615.04650046	Eh
Nuclear Repulsion	889.15611759	Eh
Electronic Energy	-1504.20261804	Eh
One Electron Energy	-2599.89558079	Eh
Two Electron Energy	1095.69296275	Eh
Potential Energy	-1227.28750558	Eh
Kinetic Energy	612.24100512	Eh
Virial Ratio	2.00458234
Dispersion correction	-0.013846352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.85163	-4.98531	0.86631
y	-8.56702	7.63048	-0.93654
z	-6.60313	6.52218	-0.08095
μ [Debye]			3.24928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04650046	Eh
Final Single Point Energy	-615.06034681
Nuclear Repulsion	889.15611759	Eh
Dispersion correction	-0.013846352	Eh

Report data

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