propamocarb_CONF30_water

Title:	propamocarb_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397887
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_CONF30_water
O	-1.705152	0.295231	0.316497
O	-1.144782	2.255394	-0.640475
N	2.131295	-1.064007	0.391998
N	0.245861	1.194993	0.828559
C	2.294682	1.257326	-0.579243
C	3.003752	-0.004685	-0.104686
C	1.445883	1.935403	0.488648
C	2.931613	-2.109526	1.001094
C	1.327593	-1.631477	-0.674841
C	-2.984098	0.307239	-0.327872
C	-3.673765	-0.999399	-0.007745
C	-0.877622	1.321051	0.095897
C	-2.954337	-2.222812	-0.556453
H	3.072513	1.958914	-0.891185
H	1.688414	1.069107	-1.469610
H	3.676758	0.275518	0.710766
H	3.647531	-0.377034	-0.919494
H	2.032648	2.060265	1.400194
H	1.162226	2.936389	0.168750
H	0.435037	0.267444	1.186854
H	3.511619	-1.707127	1.832674
H	3.635341	-2.579189	0.297644
H	2.286220	-2.894618	1.397237
H	0.683943	-0.882570	-1.134582
H	0.680453	-2.414844	-0.277450
H	1.938111	-2.076689	-1.475338
H	-2.860597	0.416128	-1.408343
H	-3.573125	1.153098	0.034397
H	-3.810861	-1.089112	1.072959
H	-4.676169	-0.938798	-0.437758
H	-2.837251	-2.157524	-1.639759
H	-1.960790	-2.347135	-0.123651
H	-3.517452	-3.131148	-0.341337

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	1.336330
O1	C10	1.432152
O2	C12	1.219268
N3	C6	1.459465
N3	C8	1.450730
N3	C9	1.451242
N4	H20	1.012181
N4	C12	1.347182
N4	C7	1.450448
C5	C6	1.523370
C5	H14	1.092957
C5	H15	1.093499
C5	C7	1.523364
C6	H16	1.093807
C6	H17	1.103181
C7	H19	1.088471
C7	H18	1.091238
C8	H21	1.090806
C8	H23	1.090794
C8	H22	1.100299
C9	H24	1.089270
C9	H26	1.100791
C9	H25	1.091042
C10	H28	1.092552
C10	H27	1.092944
C10	C11	1.511762
C11	H29	1.093053
C11	C13	1.521643
C11	H30	1.092427
C13	H31	1.091569
C13	H33	1.090159
C13	H32	1.090830

Solvation input


CPCM Dielectric	-0.02324081Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.05806609	Eh
Nuclear Repulsion	886.16656708	Eh
Electronic Energy	-1501.22463317	Eh
One Electron Energy	-2594.08810820	Eh
Two Electron Energy	1092.86347503	Eh
Potential Energy	-1227.26778265	Eh
Kinetic Energy	612.20971656	Eh
Virial Ratio	2.00465257
Dispersion correction	-0.013678657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95031	-4.05909	0.89122
y	-12.07944	10.55241	-1.52704
z	-2.07918	2.32042	0.24124
μ [Debye]			4.53575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05806609	Eh
Final Single Point Energy	-615.07174474
CPCM Dielectric	-0.02324081	Eh
Nuclear Repulsion	886.16656708	Eh
Dispersion correction	-0.013678657	Eh

Report data

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