propamocarb_CONF202_octanol

Title:	propamocarb_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397993
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_CONF202_octanol
O	-1.977308	-0.154098	1.072209
O	-1.514054	1.883659	0.204740
N	2.717571	-0.955816	-0.086507
N	0.095109	0.597909	1.157993
C	1.673770	1.234019	-0.660463
C	1.903340	-0.223506	-1.038839
C	1.214083	1.432262	0.780121
C	4.073447	-0.457932	-0.024739
C	2.706777	-2.371377	-0.379614
C	-3.350498	-0.102670	0.675278
C	-3.602646	-0.947754	-0.557043
C	-1.160024	0.857906	0.755251
C	-2.895870	-0.464295	-1.813888
H	2.577742	1.829322	-0.813496
H	0.929384	1.642897	-1.348369
H	2.327727	-0.264560	-2.057384
H	0.933207	-0.724991	-1.100224
H	2.025652	1.201816	1.468902
H	0.956912	2.478600	0.948348
H	0.304959	-0.332805	1.484088
H	4.608631	-0.532001	-0.985261
H	4.644573	-1.022759	0.714057
H	4.096765	0.587170	0.285435
H	1.683655	-2.751518	-0.369980
H	3.267555	-2.918164	0.380757
H	3.145631	-2.621976	-1.358618
H	-3.670343	0.928061	0.516351
H	-3.914512	-0.497139	1.521355
H	-3.328688	-1.985741	-0.349162
H	-4.683871	-0.946580	-0.720099
H	-1.810061	-0.533796	-1.729189
H	-3.186033	-1.071460	-2.672205
H	-3.148477	0.571660	-2.044750

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	1.338868
O1	C10	1.430332
O2	C12	1.216786
N3	C8	1.445719
N3	C9	1.445628
N3	C6	1.451271
N4	C12	1.343562
N4	H20	1.008268
N4	C7	1.446041
C5	C6	1.523237
C5	H14	1.093147
C5	C7	1.525088
C5	H15	1.092935
C6	H17	1.093807
C6	H16	1.104185
C7	H18	1.089114
C7	H19	1.090532
C8	H22	1.091345
C8	H21	1.102048
C8	H23	1.090408
C9	H26	1.101745
C9	H24	1.091503
C9	H25	1.091610
C10	H27	1.090855
C10	C11	1.515375
C10	H28	1.090671
C11	H29	1.093474
C11	C13	1.520830
C11	H30	1.093451
C13	H31	1.091323
C13	H32	1.090666
C13	H33	1.091013

Solvation input


CPCM Dielectric	-0.01901473Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06170149	Eh
Nuclear Repulsion	880.05609909	Eh
Electronic Energy	-1495.11780058	Eh
One Electron Energy	-2581.94773520	Eh
Two Electron Energy	1086.82993462	Eh
Potential Energy	-1227.26970303	Eh
Kinetic Energy	612.20800154	Eh
Virial Ratio	2.00466132
Dispersion correction	-0.013546323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43264	-6.70067	0.73197
y	-6.82011	5.50946	-1.31066
z	-7.69097	7.65448	-0.03648
μ [Debye]			3.81687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06170149	Eh
Final Single Point Energy	-615.07524781
CPCM Dielectric	-0.01901473	Eh
Nuclear Repulsion	880.05609909	Eh
Dispersion correction	-0.013546323	Eh

Report data

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