propamocarb_CONF11_gas

Title:	propamocarb_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398047
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_CONF11_gas
O	-1.500428	-0.224532	-0.911781
O	-1.476295	1.834030	0.017457
N	2.517097	-0.934022	-0.050999
N	0.402150	0.891473	-0.867121
C	2.158683	1.389973	0.817341
C	3.136388	0.267360	0.486936
C	1.340892	1.871009	-0.379394
C	1.722994	-1.634349	0.935178
C	3.501531	-1.814831	-0.638823
C	-2.892424	-0.351476	-0.654834
C	-3.191298	-0.814235	0.760136
C	-0.905075	0.920113	-0.528076
C	-4.684688	-1.034710	0.958264
H	1.484845	1.110233	1.631093
H	2.747024	2.230383	1.196153
H	3.744574	0.037815	1.379595
H	3.835757	0.641480	-0.267329
H	0.786922	2.769966	-0.114967
H	2.017489	2.145969	-1.194071
H	0.806347	0.007743	-1.142894
H	0.916877	-1.003769	1.307963
H	2.314274	-1.974092	1.799804
H	1.259390	-2.510694	0.481444
H	3.009059	-2.679113	-1.085659
H	4.241717	-2.189054	0.085412
H	4.042825	-1.297247	-1.431633
H	-3.245689	-1.093952	-1.373159
H	-3.410628	0.587351	-0.863832
H	-2.648801	-1.741754	0.960902
H	-2.830868	-0.069551	1.471779
H	-5.247494	-0.113857	0.799583
H	-5.076169	-1.783664	0.267625
H	-4.901289	-1.378783	1.968788

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	1.421193
O1	C12	1.346063
O2	C12	1.207950
N3	C9	1.445846
N3	C8	1.446929
N3	C6	1.454721
N4	C12	1.350781
N4	H20	1.010151
N4	C7	1.441737
C5	C6	1.524905
C5	H15	1.093587
C5	H14	1.092934
C5	C7	1.527204
C6	H16	1.104274
C6	H17	1.094531
C7	H19	1.094114
C7	H18	1.088544
C8	H21	1.089231
C8	H22	1.101188
C8	H23	1.090314
C9	H25	1.101106
C9	H26	1.090615
C9	H24	1.090493
C10	C11	1.518424
C10	H27	1.091814
C10	H28	1.092525
C11	C13	1.522523
C11	H29	1.093115
C11	H30	1.091284
C13	H31	1.090826
C13	H33	1.089248
C13	H32	1.091408

Total SCF energy

	Value	Units
Total Energy	-615.04740419	Eh
Nuclear Repulsion	875.29282719	Eh
Electronic Energy	-1490.34023137	Eh
One Electron Energy	-2572.15550981	Eh
Two Electron Energy	1081.81527844	Eh
Potential Energy	-1227.29114768	Eh
Kinetic Energy	612.24374350	Eh
Virial Ratio	2.00457932
Dispersion correction	-0.012989531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64152	-2.73873	0.90279
y	-8.00295	7.11555	-0.88740
z	5.50946	-5.41578	0.09368
μ [Debye]			3.22646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04740419	Eh
Final Single Point Energy	-615.06039372
Nuclear Repulsion	875.29282719	Eh
Dispersion correction	-0.012989531	Eh

Report data

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