propamocarb_CONF3_gas

Title:	propamocarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398021
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_CONF3_gas
O	-1.524924	-0.633329	-0.080019
O	-1.491830	1.546008	-0.666870
N	2.777382	-0.879961	0.352428
N	0.243993	0.577402	0.446989
C	2.386962	1.469171	-0.424833
C	3.347875	0.445324	0.167898
C	1.138529	1.705929	0.418900
C	3.602809	-1.689130	1.220682
C	2.533981	-1.554635	-0.904703
C	-2.845644	-0.766096	-0.589827
C	-3.906130	-0.305894	0.394519
C	-0.966462	0.589457	-0.147932
C	-5.304740	-0.526304	-0.165817
H	2.932455	2.413630	-0.506038
H	2.095090	1.206186	-1.444651
H	3.659732	0.809141	1.151927
H	4.264219	0.403139	-0.446611
H	1.438028	1.956865	1.442217
H	0.587071	2.562291	0.034866
H	0.648089	-0.300021	0.742159
H	3.713046	-1.205862	2.192155
H	4.611703	-1.871955	0.818955
H	3.131573	-2.658619	1.386304
H	2.089071	-2.532534	-0.719205
H	3.450978	-1.707410	-1.494864
H	1.829511	-0.993720	-1.517575
H	-2.962474	-1.831834	-0.795748
H	-2.949249	-0.229786	-1.536135
H	-3.789895	-0.850475	1.334924
H	-3.762912	0.752733	0.616980
H	-5.489165	-1.578499	-0.389860
H	-6.067016	-0.205308	0.543150
H	-5.457207	0.039072	-1.086308

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	1.421912
O1	C12	1.345993
O2	C12	1.208428
N3	C6	1.454611
N3	C9	1.447345
N3	C8	1.445666
N4	C7	1.440332
N4	C12	1.348806
N4	H20	1.010094
C5	C7	1.525295
C5	C6	1.524122
C5	H14	1.093691
C5	H15	1.092877
C6	H16	1.094500
C6	H17	1.104123
C7	H18	1.095375
C7	H19	1.088551
C8	H22	1.101216
C8	H21	1.090624
C8	H23	1.090598
C9	H25	1.101142
C9	H26	1.089273
C9	H24	1.090248
C10	H28	1.092640
C10	H27	1.091719
C10	C11	1.518339
C11	H29	1.092905
C11	C13	1.522717
C11	H30	1.091188
C13	H31	1.091477
C13	H33	1.090963
C13	H32	1.089375

Total SCF energy

	Value	Units
Total Energy	-615.04786081	Eh
Nuclear Repulsion	863.00033618	Eh
Electronic Energy	-1478.04819699	Eh
One Electron Energy	-2547.62579573	Eh
Two Electron Energy	1069.57759874	Eh
Potential Energy	-1227.29202330	Eh
Kinetic Energy	612.24416250	Eh
Virial Ratio	2.00457938
Dispersion correction	-0.012391317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90823	-2.94635	0.96188
y	-5.14165	4.40326	-0.73839
z	0.37935	-0.10675	0.27261
μ [Debye]			3.15915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04786081	Eh
Final Single Point Energy	-615.06025212
Nuclear Repulsion	863.00033618	Eh
Dispersion correction	-0.012391317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License