propamocarb_CONF425_water

Title:	propamocarb_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397869
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_CONF425_water
O	-2.094113	0.163090	0.093702
O	-0.734244	1.020849	-1.484996
N	3.226485	-1.210642	0.290934
N	-0.326626	1.318503	0.738017
C	2.123904	0.934382	0.942889
C	2.237279	-0.201698	-0.061065
C	0.992335	1.905036	0.625498
C	4.569464	-0.664055	0.289399
C	3.152970	-2.303004	-0.658983
C	-2.965418	-0.369283	-0.910748
C	-4.068383	-1.134227	-0.214452
C	-1.017720	0.844132	-0.311095
C	-4.933573	-0.281499	0.700350
H	1.978593	0.530860	1.949058
H	3.045856	1.519611	0.970942
H	2.438226	0.221932	-1.060686
H	1.274591	-0.713716	-0.132637
H	1.046504	2.749539	1.312719
H	1.108750	2.317042	-0.376026
H	-0.615583	1.023564	1.659229
H	4.855071	-0.220460	-0.676976
H	5.289207	-1.451364	0.516004
H	4.686178	0.102377	1.054424
H	3.859125	-3.088674	-0.387376
H	3.376578	-1.997174	-1.692297
H	2.154837	-2.742879	-0.654065
H	-2.407906	-1.031347	-1.576892
H	-3.383615	0.444100	-1.509642
H	-4.686574	-1.573186	-1.000956
H	-3.640536	-1.973136	0.340454
H	-5.366207	0.563231	0.161199
H	-5.757471	-0.867300	1.108154
H	-4.370380	0.116073	1.544892

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	1.336526
O1	C10	1.432310
O2	C12	1.220504
N3	C8	1.449949
N3	C9	1.449483
N3	C6	1.456159
N4	C7	1.447874
N4	H20	1.009513
N4	C12	1.342861
C5	H15	1.092371
C5	H14	1.093765
C5	C6	1.520347
C5	C7	1.524255
C6	H16	1.104121
C6	H17	1.092727
C7	H18	1.090134
C7	H19	1.089198
C8	H21	1.101012
C8	H22	1.090521
C8	H23	1.089176
C9	H25	1.100577
C9	H26	1.090772
C9	H24	1.090735
C10	H27	1.092198
C10	C11	1.512117
C10	H28	1.093231
C11	H30	1.093043
C11	H29	1.092444
C11	C13	1.520711
C13	H33	1.090184
C13	H32	1.090080
C13	H31	1.091524

Solvation input


CPCM Dielectric	-0.02724781Eh
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	-615.06088261	Eh
Nuclear Repulsion	848.07191345	Eh
Electronic Energy	-1463.13279606	Eh
One Electron Energy	-2518.04413813	Eh
Two Electron Energy	1054.91134208	Eh
Potential Energy	-1227.26537160	Eh
Kinetic Energy	612.20448900	Eh
Virial Ratio	2.00466575
Dispersion correction	-0.011646329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41922	-4.48539	-0.06616
y	-5.58525	5.40845	-0.17680
z	1.58453	-0.46153	1.12300
μ [Debye]			2.89449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06088261	Eh
Final Single Point Energy	-615.07252893
CPCM Dielectric	-0.02724781	Eh
Nuclear Repulsion	848.07191345	Eh
Dispersion correction	-0.011646329	Eh

Report data

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