propamocarb_CONF253_gas

Title:	propamocarb_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398024
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_CONF253_gas
O	-2.477470	-0.722935	-0.712618
O	-1.343614	1.219370	-0.480405
N	3.953083	-0.204807	0.027348
N	-0.268456	-0.753397	-0.809075
C	1.563045	-0.020655	0.699057
C	2.963788	0.573539	0.748469
C	1.071437	-0.219296	-0.730289
C	4.226937	-1.475624	0.653805
C	5.169337	0.543559	-0.180803
C	-3.721136	-0.047432	-0.563404
C	-4.090953	0.196390	0.888402
C	-1.361232	0.023424	-0.646473
C	-5.479142	0.812833	0.999952
H	1.514861	-0.967789	1.243760
H	0.887280	0.662287	1.218227
H	3.256059	0.731520	1.801985
H	2.927543	1.567154	0.291886
H	1.106315	0.731766	-1.264564
H	1.736839	-0.896043	-1.265532
H	-0.397617	-1.744495	-0.908512
H	4.634012	-1.381658	1.674471
H	4.951216	-2.033634	0.058735
H	3.324921	-2.084952	0.713320
H	5.867382	-0.038062	-0.785143
H	5.686041	0.816960	0.753914
H	4.955172	1.465363	-0.723442
H	-4.455003	-0.706639	-1.031103
H	-3.716346	0.893724	-1.118371
H	-4.058010	-0.749459	1.435113
H	-3.355416	0.858986	1.347453
H	-6.243518	0.166123	0.565455
H	-5.749884	0.984093	2.041008
H	-5.530208	1.774433	0.487138

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	1.344401
O1	C10	1.423121
O2	C12	1.207550
N3	C8	1.443059
N3	C9	1.443140
N3	C6	1.450704
N4	C7	1.444571
N4	C12	1.350574
N4	H20	1.004413
C5	C7	1.524522
C5	C6	1.522363
C5	H14	1.093657
C5	H15	1.092065
C6	H17	1.094099
C6	H16	1.104661
C7	H19	1.089601
C7	H18	1.091414
C8	H23	1.090163
C8	H21	1.102859
C8	H22	1.090900
C9	H26	1.090892
C9	H25	1.102464
C9	H24	1.091227
C10	C11	1.517878
C10	H27	1.091722
C10	H28	1.092605
C11	C13	1.522995
C11	H30	1.091227
C11	H29	1.092981
C13	H32	1.089233
C13	H33	1.090991
C13	H31	1.091463

Total SCF energy

	Value	Units
Total Energy	-615.04557342	Eh
Nuclear Repulsion	832.83810552	Eh
Electronic Energy	-1447.88367894	Eh
One Electron Energy	-2487.30782929	Eh
Two Electron Energy	1039.42415035	Eh
Potential Energy	-1227.27912008	Eh
Kinetic Energy	612.23354666	Eh
Virial Ratio	2.00459306
Dispersion correction	-0.011474578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65316	-6.37357	0.27959
y	0.12697	-0.94677	-0.81980
z	6.21002	-6.00009	0.20992
μ [Debye]			2.26536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04557342	Eh
Final Single Point Energy	-615.05704799
Nuclear Repulsion	832.83810552	Eh
Dispersion correction	-0.011474578	Eh

Report data

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