propamocarb_CONF30_octanol

Title:	propamocarb_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397981
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_octanol
O	-1.706511	0.225125	0.243270
O	-1.244666	2.280862	-0.553267
N	2.171230	-1.056374	0.305235
N	0.274032	1.091227	0.666021
C	2.415377	1.287636	-0.564419
C	3.087182	0.024640	-0.037455
C	1.432344	1.920984	0.413441
C	2.852982	-2.089177	1.057034
C	1.531769	-1.621648	-0.864720
C	-3.038939	0.293198	-0.268283
C	-3.743213	-0.994852	0.097356
C	-0.906995	1.282458	0.055711
C	-3.117344	-2.239776	-0.512419
H	3.208187	2.012999	-0.766527
H	1.920014	1.109143	-1.522803
H	3.638914	0.288151	0.869795
H	3.841144	-0.312480	-0.769289
H	1.936096	2.112429	1.364879
H	1.099349	2.887417	0.038213
H	0.503296	0.148271	0.961576
H	3.269685	-1.675975	1.977002
H	3.675881	-2.563318	0.499194
H	2.149357	-2.874749	1.337230
H	0.954435	-0.869889	-1.402747
H	0.836489	-2.407511	-0.565049
H	2.248166	-2.061885	-1.575776
H	-3.019938	0.423415	-1.354452
H	-3.564457	1.148873	0.163670
H	-3.792567	-1.089183	1.185388
H	-4.776169	-0.897218	-0.246778
H	-3.074181	-2.169518	-1.601216
H	-2.103192	-2.410886	-0.149777
H	-3.702300	-3.126432	-0.265258

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	1.338789
O1	C10	1.428875
O2	C12	1.217245
N3	C6	1.457737
N3	C9	1.448185
N3	C8	1.447988
N4	H20	1.014436
N4	C12	1.343083
N4	C7	1.447059
C5	C6	1.524524
C5	H14	1.093411
C5	H15	1.093501
C5	C7	1.524367
C6	H16	1.094052
C6	H17	1.103490
C7	H19	1.088887
C7	H18	1.093459
C8	H22	1.101434
C8	H21	1.091200
C8	H23	1.091202
C9	H24	1.089922
C9	H26	1.101197
C9	H25	1.091237
C10	H27	1.094112
C10	H28	1.093130
C10	C11	1.512867
C11	H30	1.093142
C11	H29	1.093228
C11	C13	1.520978
C13	H31	1.091915
C13	H33	1.090606
C13	H32	1.090547

Solvation input


CPCM Dielectric	-0.01885373Eh
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	-615.06289680	Eh
Nuclear Repulsion	880.99162267	Eh
Electronic Energy	-1496.05451947	Eh
One Electron Energy	-2583.74998748	Eh
Two Electron Energy	1087.69546801	Eh
Potential Energy	-1227.27565750	Eh
Kinetic Energy	612.21276070	Eh
Virial Ratio	2.00465547
Dispersion correction	-0.013219766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04451	-4.03914	1.00537
y	-11.77786	10.30798	-1.46988
z	-1.64091	1.87495	0.23404
μ [Debye]			4.56540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0628968	Eh
Final Single Point Energy	-615.07611657
CPCM Dielectric	-0.01885373	Eh
Nuclear Repulsion	880.99162267	Eh
Dispersion correction	-0.013219766	Eh

Report data

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