propamocarb_CONF34_water

Title:	propamocarb_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397884
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_CONF34_water
O	-1.696990	0.251868	0.372926
O	-1.120232	2.251394	-0.487655
N	2.185090	-1.085284	0.203708
N	0.275805	1.097948	0.901728
C	2.297392	1.318314	-0.539841
C	3.034266	0.028006	-0.205887
C	1.465903	1.873772	0.609081
C	1.359143	-1.550418	-0.894813
C	3.010142	-2.176415	0.686389
C	-2.985373	0.325861	-0.249504
C	-3.752205	-0.923603	0.119890
C	-0.856715	1.275657	0.195147
C	-3.126717	-2.210318	-0.397122
H	3.057308	2.060492	-0.797354
H	1.673857	1.208669	-1.431260
H	3.721849	0.238087	0.618496
H	3.664316	-0.254883	-1.066313
H	2.071584	1.908770	1.516143
H	1.170686	2.900675	0.400594
H	0.471017	0.149200	1.193678
H	0.701939	-0.763560	-1.262505
H	0.723233	-2.372468	-0.562612
H	1.951545	-1.910196	-1.750097
H	3.606777	-1.851162	1.539698
H	3.700523	-2.565746	-0.076837
H	2.382740	-3.004708	1.018355
H	-2.872814	0.398439	-1.334545
H	-3.516149	1.215142	0.097738
H	-3.878159	-0.969218	1.204689
H	-4.755110	-0.809304	-0.298111
H	-3.750877	-3.069138	-0.149536
H	-3.016587	-2.186419	-1.482830
H	-2.140920	-2.392397	0.032354

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	1.336343
O1	C10	1.432768
O2	C12	1.219722
N3	C6	1.458863
N3	C9	1.450606
N3	C8	1.450961
N4	H20	1.011665
N4	C12	1.346640
N4	C7	1.450475
C5	C6	1.522959
C5	H14	1.092984
C5	H15	1.093364
C5	C7	1.523131
C6	H16	1.093852
C6	H17	1.103323
C7	H19	1.088646
C7	H18	1.091254
C8	H22	1.091103
C8	H23	1.100859
C8	H21	1.089156
C9	H24	1.090825
C9	H26	1.090827
C9	H25	1.100327
C10	H28	1.092301
C10	H27	1.093275
C10	C11	1.511834
C11	H29	1.093039
C11	H30	1.092523
C11	C13	1.521240
C13	H31	1.090159
C13	H32	1.091541
C13	H33	1.090595

Solvation input


CPCM Dielectric	-0.02319955Eh
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	-615.05822987	Eh
Nuclear Repulsion	883.87144568	Eh
Electronic Energy	-1498.92967556	Eh
One Electron Energy	-2589.52555765	Eh
Two Electron Energy	1090.59588209	Eh
Potential Energy	-1227.26634901	Eh
Kinetic Energy	612.20811914	Eh
Virial Ratio	2.00465546
Dispersion correction	-0.013504383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65571	-3.79363	0.86207
y	-11.64287	10.15639	-1.48648
z	-2.71637	2.87278	0.15641
μ [Debye]			4.38580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05822987	Eh
Final Single Point Energy	-615.07173425
CPCM Dielectric	-0.02319955	Eh
Nuclear Repulsion	883.87144568	Eh
Dispersion correction	-0.013504383	Eh

Report data

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