propamocarb_CONF238_water

Title:	propamocarb_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397892
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_CONF238_water
O	-2.341442	-0.130634	0.867173
O	-1.353410	0.082583	-1.154102
N	4.412361	-0.416452	-0.268090
N	-0.351882	0.820382	0.750248
C	1.958595	0.043863	0.260115
C	3.279975	0.491831	-0.364764
C	0.927493	1.159104	0.165955
C	4.842202	-0.619024	1.099892
C	4.157346	-1.686296	-0.915685
C	-3.564418	-0.582464	0.275268
C	-4.455437	0.567961	-0.149699
C	-1.342851	0.243712	0.055423
C	-5.778431	0.055238	-0.697978
H	1.573511	-0.845226	-0.246074
H	2.098250	-0.221092	1.311591
H	3.578133	1.441729	0.089693
H	3.108715	0.704308	-1.424556
H	1.298197	2.047618	0.679394
H	0.772494	1.449205	-0.873186
H	-0.414587	0.813956	1.756958
H	5.777104	-1.181847	1.115598
H	4.124909	-1.168472	1.725191
H	5.032904	0.341689	1.580617
H	3.829171	-1.525386	-1.943751
H	3.398969	-2.304620	-0.415847
H	5.075752	-2.274707	-0.954991
H	-4.050654	-1.166896	1.056811
H	-3.363167	-1.256299	-0.560115
H	-4.637451	1.219339	0.708430
H	-3.953763	1.172697	-0.908700
H	-6.312437	-0.543817	0.041584
H	-6.428704	0.882235	-0.982219
H	-5.630667	-0.565696	-1.582936

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	1.340245
O1	C10	1.431842
O2	C12	1.220256
N3	C6	1.454861
N3	C9	1.448073
N3	C8	1.448162
N4	C7	1.446697
N4	C12	1.340653
N4	H20	1.008681
C5	C7	1.521775
C5	H15	1.093301
C5	C6	1.528788
C5	H14	1.093159
C6	H16	1.094411
C6	H17	1.094365
C7	H18	1.091100
C7	H19	1.089953
C8	H21	1.091356
C8	H22	1.098818
C8	H23	1.091070
C9	H26	1.091440
C9	H24	1.091105
C9	H25	1.098771
C10	H27	1.090319
C10	H28	1.091980
C10	C11	1.515912
C11	H29	1.092615
C11	H30	1.092458
C11	C13	1.521121
C13	H31	1.091321
C13	H33	1.091120
C13	H32	1.089758

Solvation input


CPCM Dielectric	-0.02726016Eh
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	-615.05896459	Eh
Nuclear Repulsion	825.49079845	Eh
Electronic Energy	-1440.54976304	Eh
One Electron Energy	-2472.76059603	Eh
Two Electron Energy	1032.21083300	Eh
Potential Energy	-1227.26238765	Eh
Kinetic Energy	612.20342306	Eh
Virial Ratio	2.00466437
Dispersion correction	-0.011269990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24618	-4.42493	-0.17875
y	-2.59245	2.69259	0.10014
z	0.25334	1.39685	1.65020
μ [Debye]			4.22667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05896459	Eh
Final Single Point Energy	-615.07023458
CPCM Dielectric	-0.02726016	Eh
Nuclear Repulsion	825.49079845	Eh
Dispersion correction	-0.011269990	Eh

Report data

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