propamocarb_CONF66_gas

Title:	propamocarb_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398009
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_CONF66_gas
O	-1.635267	-0.543221	0.352019
O	-1.690226	1.715798	0.350575
N	2.731015	-0.945067	0.304118
N	0.263359	0.571487	0.147863
C	2.484251	1.439510	-0.412977
C	3.294201	0.398246	0.353349
C	1.114883	1.735163	0.184156
C	3.241608	-1.776936	1.371623
C	2.927109	-1.576643	-0.983272
C	-3.048473	-0.594852	0.492532
C	-3.785797	-0.408671	-0.821450
C	-1.072688	0.678270	0.292311
C	-5.289549	-0.542959	-0.624566
H	3.058404	2.369288	-0.409342
H	2.375927	1.160238	-1.464168
H	3.333218	0.706053	1.402492
H	4.337083	0.403198	-0.005876
H	1.240421	2.105970	1.209877
H	0.639005	2.540486	-0.375951
H	0.724115	-0.320879	0.283368
H	2.763817	-2.756593	1.340784
H	3.012172	-1.328732	2.338761
H	4.330060	-1.932754	1.320215
H	3.990130	-1.714959	-1.234668
H	2.467988	-0.989497	-1.777637
H	2.450352	-2.557023	-0.991082
H	-3.389694	0.142126	1.223918
H	-3.254820	-1.587049	0.898983
H	-3.554668	0.574557	-1.233508
H	-3.436004	-1.151166	-1.543302
H	-5.668755	0.210674	0.067213
H	-5.822202	-0.417726	-1.566589
H	-5.558211	-1.522630	-0.224858

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	1.421113
O1	C12	1.346143
O2	C12	1.208806
N3	C6	1.457426
N3	C9	1.447313
N3	C8	1.446471
N4	C7	1.442412
N4	H20	1.013398
N4	C12	1.348069
C5	C7	1.522875
C5	H14	1.092773
C5	H15	1.093037
C5	C6	1.525616
C6	H17	1.103028
C6	H16	1.094061
C7	H18	1.097889
C7	H19	1.090287
C8	H23	1.100750
C8	H22	1.090359
C8	H21	1.090396
C9	H24	1.101065
C9	H25	1.089288
C9	H26	1.090185
C10	H28	1.091896
C10	C11	1.518176
C10	H27	1.092929
C11	H30	1.093034
C11	C13	1.522520
C11	H29	1.090848
C13	H33	1.091651
C13	H32	1.089408
C13	H31	1.091017

Total SCF energy

	Value	Units
Total Energy	-615.04784248	Eh
Nuclear Repulsion	857.38126568	Eh
Electronic Energy	-1472.42910816	Eh
One Electron Energy	-2536.40184073	Eh
Two Electron Energy	1063.97273257	Eh
Potential Energy	-1227.28654410	Eh
Kinetic Energy	612.23870161	Eh
Virial Ratio	2.00458831
Dispersion correction	-0.012010086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63557	-3.47777	1.15780
y	-5.63801	4.80244	-0.83557
z	-2.18514	2.13332	-0.05183
μ [Debye]			3.63163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04784248	Eh
Final Single Point Energy	-615.05985257
Nuclear Repulsion	857.38126568	Eh
Dispersion correction	-0.012010086	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License